From 67c79d05fdb400a045139588618ddb1a30d80eae Mon Sep 17 00:00:00 2001 From: Christian Hill Date: Thu, 21 Jun 2012 11:18:11 +0000 Subject: [PATCH] updated case-by-case documentation for v1.0 --- docs/cases/{QNdesc.html => QNdesc-0.3.html} | 0 docs/cases/QNdesc-1.0.html | 86 ++++++ docs/cases/asymcs-1.0.html | 241 +++++++++++++++ docs/cases/asymos-1.0.html | 299 +++++++++++++++++++ docs/cases/dcs-1.0.html | 177 +++++++++++ docs/cases/hunda-1.0.html | 266 +++++++++++++++++ docs/cases/hundb-1.0.html | 266 +++++++++++++++++ docs/cases/lpcs-1.0.html | 236 +++++++++++++++ docs/cases/lpos-1.0.html | 309 ++++++++++++++++++++ docs/cases/ltcs-1.0.html | 242 +++++++++++++++ docs/cases/ltos-1.0.html | 298 +++++++++++++++++++ docs/cases/nltcs-1.0.html | 261 +++++++++++++++++ docs/cases/nltos-1.0.html | 305 +++++++++++++++++++ docs/cases/sphcs-1.0.html | 222 ++++++++++++++ docs/cases/sphos-1.0.html | 280 ++++++++++++++++++ docs/cases/stcs-1.0.html | 253 ++++++++++++++++ 16 files changed, 3741 insertions(+) rename docs/cases/{QNdesc.html => QNdesc-0.3.html} (100%) create mode 100644 docs/cases/QNdesc-1.0.html create mode 100644 docs/cases/asymcs-1.0.html create mode 100644 docs/cases/asymos-1.0.html create mode 100644 docs/cases/dcs-1.0.html create mode 100644 docs/cases/hunda-1.0.html create mode 100644 docs/cases/hundb-1.0.html create mode 100644 docs/cases/lpcs-1.0.html create mode 100644 docs/cases/lpos-1.0.html create mode 100644 docs/cases/ltcs-1.0.html create mode 100644 docs/cases/ltos-1.0.html create mode 100644 docs/cases/nltcs-1.0.html create mode 100644 docs/cases/nltos-1.0.html create mode 100644 docs/cases/sphcs-1.0.html create mode 100644 docs/cases/sphos-1.0.html create mode 100644 docs/cases/stcs-1.0.html diff --git a/docs/cases/QNdesc.html b/docs/cases/QNdesc-0.3.html similarity index 100% rename from docs/cases/QNdesc.html rename to docs/cases/QNdesc-0.3.html diff --git a/docs/cases/QNdesc-1.0.html b/docs/cases/QNdesc-1.0.html new file mode 100644 index 0000000..2e52b34 --- /dev/null +++ b/docs/cases/QNdesc-1.0.html @@ -0,0 +1,86 @@ + + + + + + + + Case-by-Case XML Schemata Documentation + + + + +
+

Case-by-Case Quantum Number Descriptions

+
+ +
    + + +
  1. dcs: Diatomic closed-shell molecules
    2. + + + +
  2. hunda: Hund's case (a) diatomics
    3. + + + +
  3. hundb: Hund's case (b) diatomics
    4. + + + +
  4. ltcs: Closed-shell, linear triatomic molecules
    5. + + + +
  5. nltcs: Closed-shell, non-linear triatomics
    6. + + + +
  6. stcs: Closed shell, symmetric-top molecules
    7. + + + +
  7. lpcs: Closed-shell, linear polyatomic molecules
    8. + + + +
  8. asymcs: Closed-shell, asymmetric top molecules
    9. + + + +
  9. asymos: Open-shell, asymmetric top molecules
    10. + + + +
  10. sphcs: Closed-shell, spherical-top molecules
    11. + + + +
  11. sphos: Open-shell, spherical-top molecules
    12. + + + +
  12. ltos: Open-shell,linear triatomic molecules
    13. + + + +
  13. lpos: Open-shell, linear polyatomic molecules
    14. + + + +
  14. nltos: Open-shell, non-linear triatomic
    15. + + +
+
+ + diff --git a/docs/cases/asymcs-1.0.html b/docs/cases/asymcs-1.0.html new file mode 100644 index 0000000..32fc4e0 --- /dev/null +++ b/docs/cases/asymcs-1.0.html @@ -0,0 +1,241 @@ + + + + + + + + Case-by-Case XML Schemata - Quantum Number Descriptions + + + + +
+

8. asymcs: Closed-shell, asymmetric top molecules

+
+ + +
+

ElecStateLabel

+

Description

+

ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.

+

XML element

+

asymcs:ElecStateLabel

+

Attributes

+ +

None.

+ +

Restrictions

+
  • string
+
+ +
+

vi

+

Description

+

vi is the vibrational quantum number associated with the νi normal mode.

+

XML element

+

asymcs:vi

+

Attributes

+ +
  • mode: a positive integer, identifying the normal mode that this quantum number is associated with
+ +

Restrictions

+
    +
  • non-negative integer
    • +
+
+ +
+

vibInv

+

Description

+

vibInv is the parity of the vibrational wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system.

+

XML element

+

asymcs:vibInv

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 's' or 'a'
+
+ +
+

vibSym

+

Description

+

vibSym is the symmetry species of the vibrational wavefunction, in some appropriate symmetry group.

+

XML element

+

asymcs:vibSym

+

Attributes

+ +
  • group: the symmetry group to which this species belongs
+ +

Restrictions

+
  • string
+
+ +
+

J

+

Description

+

J is the quantum number associated with the total angular momentum excluding nuclear spin, J.

+

XML element

+

asymcs:J

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

Ka

+

Description

+

Ka is the rotational quantum label of an asymmetric top molecule, correlating to K in the prolate symmetric top limit.

+

XML element

+

asymcs:Ka

+

Attributes

+ +

None.

+ +

Restrictions

+
    +
  • non-negative integer
    • +
  • Ka ≤ J
    • +
  • Ka + Kc = J or J + 1
    • +
+
+ +
+

Kc

+

Description

+

Kc is the rotational quantum label of an asymmetric top molecule, correlating to K in the oblate symmetric top limit.

+

XML element

+

asymcs:Kc

+

Attributes

+ +

None.

+ +

Restrictions

+
    +
  • non-negative integer
    • +
  • Kc ≤ J
    • +
  • Ka + Kc = J or J + 1
    • +
+
+ +
+

rotSym

+

Description

+

rotSym is the symmetry species of the rotational wavefunction, in some appropriate symmetry group.

+

XML element

+

asymcs:rotSym

+

Attributes

+ +
  • group: the symmetry group to which this species belongs
+ +

Restrictions

+
  • string
+
+ +
+

rovibSym

+

Description

+

rovibSym is the symmetry species of the rovibrational wavefunction, in some appropriate symmetry group.

+

XML element

+

asymcs:rovibsym

+

Attributes

+ +
  • group: the symmetry group to which this species belongs
+ +

Restrictions

+
  • string
+
+ +
+

I

+

Description

+

I is a nuclear spin quantum number corresponding to the coupling of the nuclear spin angular momenta of two or more identical nuclei, I = I1 + I2 + ....

+

XML element

+

asymcs:I

+

Attributes

+ +
    +
  • nuclearSpinRef: a whitespace delimited list of labels identifying the nuclear spins coupled to form I
    • +
  • id: a label identifying the nuclear spin angular momentum, I, formed by this coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

Fj

+

Description

+

Fj is the intermediate angular momentum quantum number associated with the coupling of the nuclear spin angular momentum of nucleus j to the intermediate angular momentum: F1 = J + I1 or Fj = Fj-1 + Ij; Fj is often not a good quantum number.

+

XML element

+

asymcs:Fj

+

Attributes

+ +
    +
  • nuclearSpinRef: a label identifying the nuclear spin being coupled to J or Fj-1 to form an intermediate angular momentum
    • +
  • j: an integer label identifying the order of the hyperfine coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

F

+

Description

+

F is the quantum number associated with the total angular momentum including nuclear spin: F = J + I1 if only one such coupling is resolved, F = Fj-1 + Ij if two or more such couplings are resolved.

+

XML element

+

asymcs:F

+

Attributes

+ +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J (or Fj) to form the total angular momentum
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

r

+

Description

+

r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.

+

XML element

+

asymcs:r

+

Attributes

+ + name: a string identifying this ranking index + +

Restrictions

+
  • positive integer
+
+ +
+

parity

+

Description

+

parity is the total parity: the parity of the total molecular wavefunction (excluding nuclear spin) with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, the E* operation.

+

XML element

+

asymcs:parity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+
+ + diff --git a/docs/cases/asymos-1.0.html b/docs/cases/asymos-1.0.html new file mode 100644 index 0000000..085b5c8 --- /dev/null +++ b/docs/cases/asymos-1.0.html @@ -0,0 +1,299 @@ + + + + + + + + Case-by-Case XML Schemata - Quantum Number Descriptions + + + + +
+

9. asymos: Open-shell, asymmetric top molecules

+
+ + +
+

ElecStateLabel

+

Description

+

ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.

+

XML element

+

asymos:ElecStateLabel

+

Attributes

+ +

None.

+ +

Restrictions

+
  • string
+
+ +
+

elecSym

+

Description

+

elecSym is the symmetry species of the electronic wavefunction described by some symmetry group.

+

XML element

+

asymos:elecSym

+

Attributes

+ +
  • group: the symmetry group to which this species belongs
+ +

Restrictions

+
  • string
+
+ +
+

elecInv

+

Description

+

elecInv is the parity of the electronic wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system (for molecules with a centre of symmetry).

+

XML element

+

asymos:elecInv

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 'g' or 'u'
+
+ +
+

S

+

Description

+

S is the quantum number associated with the total electronic spin angular momentum, S.

+

XML element

+

asymos:S

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer or half-odd integer
+
+ +
+

vi

+

Description

+

vi is the vibrational quantum number associated with the νi normal mode.

+

XML element

+

asymos:vi

+

Attributes

+ +
  • mode: a positive integer, identifying the normal mode that this quantum number is associated with
+ +

Restrictions

+
    +
  • non-negative integer
    • +
+
+ +
+

vibInv

+

Description

+

vibInv is the parity of the vibrational wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system.

+

XML element

+

asymos:vibInv

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 's' or 'a'
+
+ +
+

vibSym

+

Description

+

vibSym is the symmetry species of the vibrational wavefunction, in some appropriate symmetry group.

+

XML element

+

asymos:vibSym

+

Attributes

+ +
  • group: the symmetry group to which this species belongs
+ +

Restrictions

+
  • string
+
+ +
+

J

+

Description

+

J is the quantum number associated with the total angular momentum excluding nuclear spin, J.

+

XML element

+

asymos:J

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer or half-odd integer
+
+ +
+

N

+

Description

+

N is the quantum number associated with the total angular momentum excluding electronic and nuclear spin, N: J = N + S.

+

XML element

+

asymos:N

+

Attributes

+ +

None.

+ +

Restrictions

+
    +
  • non-negative integer
    • +
+
+ +
+

Ka

+

Description

+

Ka is the rotational quantum label of an asymmetric top molecule, correlating to K in the prolate symmetric top limit.

+

XML element

+

asymos:Ka

+

Attributes

+ +

None.

+ +

Restrictions

+
    +
  • non-negative integer
    • +
  • Ka ≤ N
    • +
  • Ka + Kc = N or N + 1
    • +
+
+ +
+

Kc

+

Description

+

Kc is the rotational quantum label of an asymmetric top molecule, correlating to K in the oblate symmetric top limit.

+

XML element

+

asymos:Kc

+

Attributes

+ +

None.

+ +

Restrictions

+
    +
  • non-negative integer
    • +
  • Kc ≤ N
    • +
  • Ka + Kc = N or N + 1
    • +
+
+ +
+

rotSym

+

Description

+

rotSym is the symmetry species of the rotational wavefunction, in some appropriate symmetry group.

+

XML element

+

asymos:rotSym

+

Attributes

+ +
  • group: the symmetry group to which this species belongs
+ +

Restrictions

+
  • string
+
+ +
+

rovibSym

+

Description

+

rovibSym is the symmetry species of the rovibrational wavefunction, in some appropriate symmetry group.

+

XML element

+

asymos:rovibsym

+

Attributes

+ +
  • group: the symmetry group to which this species belongs
+ +

Restrictions

+
  • string
+
+ +
+

I

+

Description

+

I is a nuclear spin quantum number corresponding to the coupling of the nuclear spin angular momenta of two or more identical nuclei, I = I1 + I2 + ....

+

XML element

+

asymos:I

+

Attributes

+ +
    +
  • nuclearSpinRef: a whitespace delimited list of labels identifying the nuclear spins coupled to form I
    • +
  • id: a label identifying the nuclear spin angular momentum, I, formed by this coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

Fj

+

Description

+

Fj is the intermediate angular momentum quantum number associated with the coupling of the nuclear spin angular momentum of nucleus j to the intermediate angular momentum: F1 = J + I1 or Fj = Fj-1 + Ij; Fj is often not a good quantum number.

+

XML element

+

asymos:Fj

+

Attributes

+ +
    +
  • nuclearSpinRef: a label identifying the nuclear spin being coupled to J or Fj-1 to form an intermediate angular momentum
    • +
  • j: an integer label identifying the order of the hyperfine coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

F

+

Description

+

F is the quantum number associated with the total angular momentum including nuclear spin: F = J + I1 if only one such coupling is resolved, F = Fj-1 + Ij if two or more such couplings are resolved.

+

XML element

+

asymos:F

+

Attributes

+ +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J (or Fj) to form the total angular momentum
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

r

+

Description

+

r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.

+

XML element

+

asymos:r

+

Attributes

+ + name: a string identifying this ranking index + +

Restrictions

+
  • positive integer
+
+ +
+

parity

+

Description

+

parity is the total parity: the parity of the total molecular wavefunction (excluding nuclear spin) with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, the E* operation.

+

XML element

+

asymos:parity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+
+ + diff --git a/docs/cases/dcs-1.0.html b/docs/cases/dcs-1.0.html new file mode 100644 index 0000000..fac72fa --- /dev/null +++ b/docs/cases/dcs-1.0.html @@ -0,0 +1,177 @@ + + + + + + + + Case-by-Case XML Schemata - Quantum Number Descriptions + + + + +
+

1. dcs: Diatomic closed-shell molecules

+
+ + +
+

dcs:ElecStateLabel

+

Description

+

dcs:ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.

+

XML element

+

dcs:ElecStateLabel

+

Attributes

+ +

None.

+ +

Restrictions

+
  • string
+
+ +
+

v

+

Description

+

v is the vibrational quantum number.

+

XML element

+

dcs:v

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

J

+

Description

+

J is the quantum number associated with the total angular momentum excluding nuclear spin, J.

+

XML element

+

dcs:J

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

I

+

Description

+

I is a nuclear spin quantum number corresponding to the coupling of the nuclear spin angular momenta of two identical nuclei, I = I1 + I2.

+

XML element

+

dcs:I

+

Attributes

+ +
    +
  • nuclearSpinRef: a whitespace delimited list of labels identifying the nuclear spins coupled to form I
    • +
  • id: a label identifying the nuclear spin angular momentum, I, formed by this coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

F1

+

Description

+

F1 is the intermediate angular momentum quantum number associated with the coupling of the rotational angular momentum and nuclear spin of nucleus 1 where two such couplings are resolved: F1 = J + I1; F1 is often not a good quantum number.

+

XML element

+

dcs:F1

+

Attributes

+ +
    +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J to form this intermediate angular momentum
    • +
+ +

Restrictions

+
    +
  • non-negative integer or half-integer
    • +
  • |J - I1| ≤ F1 ≤ J + I1
    • +
+
+ +
+

F

+

Description

+

F is the quantum number associated with the total angular momentum including nuclear spin: F = J + I1 if only one such coupling is resolved, F = F1 + I2 if both couplings are resolved. For identical nuclei, F = F + I, where I is the total nuclear spin angular momentum formed by coupling both spins.

+

XML element

+

dcs:F

+

Attributes

+ +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J (or F1) to form the total angular momentum
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

r

+

Description

+

r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.

+

XML element

+

dcs:r

+

Attributes

+ +
  • name: a string identifying this ranking index
+ +

Restrictions

+
  • positive integer
+
+ +
+

parity

+

Description

+

parity is the total parity: the parity of the total molecular wavefunction (excluding nuclear spin) with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, the E* operation.

+

XML element

+

dcs:parity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+

kronigParity

+

Description

+

kronigParity is the 'rotationless' parity: the parity of the total molecular wavefunction excluding nuclear spin and rotation with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system. For a closed shell, diatomic molecule (Σ+ electronic state), kronigParity is 'e' for all rotational states.

+

XML element

+

dcs:kronigParity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 'e'
+
+ +
+

asSym

+

Description

+

asSym is (for diatomic molecules with a centre of inversion) the symmetry of the rovibronic wavefunction: 'a' or 's' such that the total wavefunction including nuclear spin is symmetric or antisymmetric with respect to permutation of the identical nuclei (P12), according to whether they are bosons or fermions respectively.

+

XML element

+

dcs:asSym

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 's' or 'a'
+
+ +
+
+ + diff --git a/docs/cases/hunda-1.0.html b/docs/cases/hunda-1.0.html new file mode 100644 index 0000000..2d95a90 --- /dev/null +++ b/docs/cases/hunda-1.0.html @@ -0,0 +1,266 @@ + + + + + + + + Case-by-Case XML Schemata - Quantum Number Descriptions + + + + +
+

2. hunda: Hund's case (a) diatomics

+
+ + +
+

ElecStateLabel

+

Description

+

ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.

+

XML element

+

hunda:ElecStateLabel

+

Attributes

+ +

None.

+ +

Restrictions

+
  • string
+
+ +
+

elecInv

+

Description

+

elecInv is the parity of the electronic wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system.

+

XML element

+

hunda:elecInv

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 'g' or 'u'
+
+ +
+

elecRefl

+

Description

+

elecRefl is the parity of the electronic wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system (equivalent to inversion through the molecular centre of mass in the laboratory coordinate system).

+

XML element

+

hunda:elecRefl

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+

|Λ|

+

Description

+

|Λ| is the quantum number associated with the magnitude of the projection of the total electronic orbital angular momentum, L, onto the molecular axis.

+

XML element

+

hunda:Lambda

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

|Σ|

+

Description

+

|Σ| is the quantum number associated with the magnitude of the projection of S onto the molecular axis.

+

XML element

+

hunda:Sigma

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer or half-odd integer; |Σ| = S, S-1, ..., 0.5 or 0
+
+ +
+

Ω

+

Description

+

Ω is the quantum number associated with the projection of the total angular momentum (excluding nuclear spin), J, onto the molecular axis: Ω = |Λ + Σ| (or Ω = |Λ| + Σ if S > |Λ| > 0).

+

XML element

+

hunda:Omega

+

Attributes

+ +

None.

+ +

Restrictions

+
    +
  • non-negative integer or half-integer
    • +
  • |Ω| ≤ J
    • +
+
+ +
+

S

+

Description

+

S is the quantum number associated with the total electronic spin angular momentum, S.

+

XML element

+

hunda:S

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer or half-odd integer
+
+ +
+

v

+

Description

+

v is the vibrational quantum number.

+

XML element

+

hunda:v

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

J

+

Description

+

J is the quantum number associated with the total angular momentum excluding nuclear spin, J.

+

XML element

+

hunda:J

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

I

+

Description

+

I is a nuclear spin quantum number corresponding to the coupling of the nuclear spin angular momenta of two identical nuclei, I = I1 + I2.

+

XML element

+

hunda:I

+

Attributes

+ +
    +
  • nuclearSpinRef: a whitespace delimited list of labels identifying the nuclear spins coupled to form I
    • +
  • id: a label identifying the nuclear spin angular momentum, I, formed by this coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

F1

+

Description

+

F1 is the intermediate angular momentum quantum number associated with the coupling of the rotational angular momentum and nuclear spin of nucleus 1 where two such couplings are resolved: F1 = J + I1; F1 is often not a good quantum number.

+

XML element

+

hunda:F1

+

Attributes

+ +
    +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J (or F1) to form the total angular momentum
    • +
+ +

Restrictions

+
    +
  • non-negative integer or half-integer
    • +
  • |J - I1| ≤ F1 ≤ J + I1
    • +
+
+ +
+

F

+

Description

+

F is the quantum number associated with the total angular momentum including nuclear spin: F = J + I1 if only one such coupling is resolved, F = F1 + I2 if both couplings are resolved. For identical nuclei, F = F + I, where I is the total nuclear spin angular momentum formed by coupling both spins.

+

XML element

+

hunda:F

+

Attributes

+ +
    +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J (or F1) to form the total angular momentum
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

r

+

Description

+

r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.

+

XML element

+

hunda:r

+

Attributes

+ + name: a string identifying this ranking index + +

Restrictions

+
  • positive integer
+
+ +
+

parity

+

Description

+

parity is the total parity: the parity of the total molecular wavefunction (excluding nuclear spin) with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, the E* operation.

+

XML element

+

hunda:parity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+

kronigParity

+

Description

+

kronigParity is the 'rotationless' parity: the parity of the total molecular wavefunction excluding nuclear spin and rotation with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system. For integer J, total parity is +(-1)J for 'e' states and -(-1)J for 'f' states; for half-integer J, total parity is +(-1)J-1/2 for 'e' states and -(-1)J-1/2 for 'f' states.

+

XML element

+

hunda:kronigParity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 'e' or 'f'
+
+ +
+

asSym

+

Description

+

asSym is (for diatomic molecules with a centre of inversion) the symmetry of the rovibronic wavefunction: 'a' or 's' such that the total wavefunction including nuclear spin is symmetric or antisymmetric with respect to permutation of the identical nuclei (P12), according to whether they are bosons or fermions respectively.

+

XML element

+

hunda:asSym

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 's' or 'a'
+
+ +
+
+ + diff --git a/docs/cases/hundb-1.0.html b/docs/cases/hundb-1.0.html new file mode 100644 index 0000000..57209c1 --- /dev/null +++ b/docs/cases/hundb-1.0.html @@ -0,0 +1,266 @@ + + + + + + + + Case-by-Case XML Schemata - Quantum Number Descriptions + + + + +
+

3. hundb: Hund's case (b) diatomics

+
+ + +
+

ElecStateLabel

+

Description

+

ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.

+

XML element

+

hundb:ElecStateLabel

+

Attributes

+ +

None.

+ +

Restrictions

+
  • string
+
+ +
+

elecInv

+

Description

+

elecInv is the parity of the electronic wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system.

+

XML element

+

hundb:elecInv

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 'g' or 'u'
+
+ +
+

elecRefl

+

Description

+

elecRefl is the parity of the electronic wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system (equivalent to inversion through the molecular centre of mass in the laboratory coordinate system).

+

XML element

+

hundb:elecRefl

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+

|Λ|

+

Description

+

|Λ| is the quantum number associated with the magnitude of the projection of the total electronic orbital angular momentum, L, onto the molecular axis.

+

XML element

+

hundb:Lambda

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

S

+

Description

+

S is the quantum number associated with the total electronic spin angular momentum, S.

+

XML element

+

hundb:S

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer or half-odd integer
+
+ +
+

v

+

Description

+

v is the vibrational quantum number.

+

XML element

+

hundb:v

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

J

+

Description

+

J is the quantum number associated with the total angular momentum excluding nuclear spin, J.

+

XML element

+

hundb:J

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

N

+

Description

+

N is the quantum number associated with the total angular momentum excluding electronic and nuclear spin, N: J = N + S.

+

XML element

+

hundb:N

+

Attributes

+ +

None.

+ +

Restrictions

+
    +
  • non-negative integer
    • +
  • N ≥ |Λ|
    • +
+
+ +
+

SpinComponentLabel

+

Description

+

SpinComponentLabel is the positive integer identifying the spin-component label, Fx, where x=1,2,3,... for N = J-S, J-S+1, ..., J+S - see Herzberg, Spectra of Diatomic Molecules, Van Nostrand, Princeton, N.J., 1950.

+

XML element

+

hundb:SpinComponentLabel

+

Attributes

+ +

None.

+ +

Restrictions

+
  • positive integer
+
+ +
+

I

+

Description

+

I is a nuclear spin quantum number corresponding to the coupling of the nuclear spin angular momenta of two identical nuclei, I = I1 + I2.

+

XML element

+

hundb:I

+

Attributes

+ +
    +
  • nuclearSpinRef: a whitespace delimited list of labels identifying the nuclear spins coupled to form I
    • +
  • id: a label identifying the nuclear spin angular momentum, I, formed by this coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

F1

+

Description

+

F1 is the intermediate angular momentum quantum number associated with the coupling of the rotational angular momentum and nuclear spin of nucleus 1 where two such couplings are resolved: F1 = J + I1; F1 is often not a good quantum number.

+

XML element

+

hundb:F1

+

Attributes

+ +
    +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J (or F1) to form the total angular momentum
    • +
+ +

Restrictions

+
    +
  • non-negative integer or half-integer
    • +
  • |J - I1| ≤ F1 ≤ J + I1
    • +
+
+ +
+

F

+

Description

+

F is the quantum number associated with the total angular momentum including nuclear spin: F = J + I1 if only one such coupling is resolved, F = F1 + I2 if both couplings are resolved. For identical nuclei, F = F + I, where I is the total nuclear spin angular momentum formed by coupling both spins.

+

XML element

+

hundb:F

+

Attributes

+ +
    +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J (or F1) to form the total angular momentum
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

r

+

Description

+

r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.

+

XML element

+

hundb:r

+

Attributes

+ + name: a string identifying this ranking index + +

Restrictions

+
  • positive integer
+
+ +
+

parity

+

Description

+

parity is the total parity: the parity of the total molecular wavefunction (excluding nuclear spin) with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, the E* operation.

+

XML element

+

hundb:parity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+

kronigParity

+

Description

+

kronigParity is the 'rotationless' parity: the parity of the total molecular wavefunction excluding nuclear spin and rotation with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system. For integer J, total parity is +(-1)J for 'e' states and -(-1)J for 'f' states; for half-integer J, total parity is +(-1)J-1/2 for 'e' states and -(-1)J-1/2 for 'f' states.

+

XML element

+

hundb:kronigParity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 'e' or 'f'
+
+ +
+

asSym

+

Description

+

asSym is (for diatomic molecules with a centre of inversion) the symmetry of the rovibronic wavefunction: 'a' or 's' such that the total wavefunction including nuclear spin is symmetric or antisymmetric with respect to permutation of the identical nuclei (P12), according to whether they are bosons or fermions respectively.

+

XML element

+

hundb:asSym

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 's' or 'a'
+
+ +
+
+ + diff --git a/docs/cases/lpcs-1.0.html b/docs/cases/lpcs-1.0.html new file mode 100644 index 0000000..49c3a0a --- /dev/null +++ b/docs/cases/lpcs-1.0.html @@ -0,0 +1,236 @@ + + + + + + + + Case-by-Case XML Schemata - Quantum Number Descriptions + + + + +
+

7. lpcs: Closed-shell, linear polyatomic molecules

+
+ + +
+

ElecStateLabel

+

Description

+

ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.

+

XML element

+

lpcs:ElecStateLabel

+

Attributes

+ +

None.

+ +

Restrictions

+
  • string
+
+ +
+

vi

+

Description

+

vi is the vibrational quantum number associated with the νi normal mode.

+

XML element

+

lpcs:vi

+

Attributes

+ +
  • mode: a positive integer, identifying the normal mode that this quantum number is associated with
+ +

Restrictions

+
    +
  • non-negative integer
    • +
+
+ +
+

li

+

Description

+

li is the vibrational angular momentum quantum number associated with the degenerate νi normal mode; positive and negative values distinguish l–type doubling components.

+

XML element

+

lpcs:li

+

Attributes

+ +
  • mode: a positive integer, identifying the degenerate normal mode that this vibrational angular momentum quantum number is associated with
+ +

Restrictions

+
    +
  • non-negative integer
    • +
  • |li| = vi, vi-2, ..., 1 or 0
    • +
+
+ +
+

l

+

Description

+

l is the total vibrational angular momentum quantum number associated with resultant vibrational angular momentum about the internuclear axis.

+

XML element

+

lpcs:l

+

Attributes

+ +

None.

+ +

Restrictions

+
  • integer
+
+ +
+

vibInv

+

Description

+

vibInv is the parity of the vibrational wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system.

+

XML element

+

lpcs:vibInv

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 'g' or 'u'
+
+ +
+

vibRefl

+

Description

+

vibRefl is the parity of the vibrational wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system.

+

XML element

+

lpcs:vibRefl

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+

J

+

Description

+

J is the quantum number associated with the total angular momentum excluding nuclear spin, J.

+

XML element

+

lpcs:J

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

I

+

Description

+

I is a nuclear spin quantum number corresponding to the coupling of the nuclear spin angular momenta of two or more identical nuclei, I = I1 + I2 + ....

+

XML element

+

lpcs:I

+

Attributes

+ +
    +
  • nuclearSpinRef: a whitespace delimited list of labels identifying the nuclear spins coupled to form I
    • +
  • id: a label identifying the nuclear spin angular momentum, I, formed by this coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

Fj

+

Description

+

Fj is the intermediate angular momentum quantum number associated with the coupling of the nuclear spin angular momentum of nucleus j to the intermediate angular momentum: F1 = J + I1 or Fj = Fj-1 + Ij; Fj is often not a good quantum number.

+

XML element

+

lpcs:Fj

+

Attributes

+ +
    +
  • nuclearSpinRef: a label identifying the nuclear spin being coupled to J or Fj-1 to form an intermediate angular momentum
    • +
  • j: an integer label identifying the order of the hyperfine coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

F

+

Description

+

F is the quantum number associated with the total angular momentum including nuclear spin: F = J + I1 if only one such coupling is resolved, F = Fj-1 + Ij if two or more such couplings are resolved.

+

XML element

+

lpcs:F

+

Attributes

+ +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J (or Fj) to form the total angular momentum
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

r

+

Description

+

r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.

+

XML element

+

lpcs:r

+

Attributes

+ + name: a string identifying this ranking index + +

Restrictions

+
  • positive integer
+
+ +
+

parity

+

Description

+

parity is the total parity: the parity of the total molecular wavefunction (excluding nuclear spin) with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, the E* operation.

+

XML element

+

lpcs:parity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+

kronigParity

+

Description

+

kronigParity is the 'rotationless' parity: the parity of the total molecular wavefunction excluding nuclear spin and rotation with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system. For integer J, total parity is +(-1)J for 'e' states and -(-1)J for 'f' states.

+

XML element

+

lpcs:kronigParity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 'e' or 'f'
+
+ +
+

asSym

+

Description

+

asSym is (for molecules with a centre of inversion) the symmetry of the rovibronic wavefunction: 'a' or 's' such that the total wavefunction including nuclear spin is symmetric or antisymmetric with respect to permutation of identical nuclei (P12), according to whether they are bosons or fermions respectively.

+

XML element

+

lpcs:asSym

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 's' or 'a'
+
+ +
+
+ + diff --git a/docs/cases/lpos-1.0.html b/docs/cases/lpos-1.0.html new file mode 100644 index 0000000..14a75ed --- /dev/null +++ b/docs/cases/lpos-1.0.html @@ -0,0 +1,309 @@ + + + + + + + + Case-by-Case XML Schemata - Quantum Number Descriptions + + + + +
+

13. lpos: Open-shell, linear polyatomic molecules

+
+ + +
+

ElecStateLabel

+

Description

+

ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.

+

XML element

+

lpos:ElecStateLabel

+

Attributes

+ +

None.

+ +

Restrictions

+
  • string
+
+ +
+

elecInv

+

Description

+

elecInv is the parity of the electronic wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system.

+

XML element

+

lpos:elecInv

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 'g' or 'u'
+
+ +
+

elecRefl

+

Description

+

elecRefl is the parity of the electronic wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system (equivalent to inversion through the molecular centre of mass in the laboratory coordinate system).

+

XML element

+

lpos:elecRefl

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+

|Λ|

+

Description

+

|Λ| is the quantum number associated with the magnitude of the projection of the total electronic orbital angular momentum, L, onto the molecular axis.

+

XML element

+

lpos:Lambda

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

S

+

Description

+

S is the quantum number associated with the total electronic spin angular momentum, S.

+

XML element

+

lpos:S

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer or half-odd integer
+
+ +
+

vi

+

Description

+

vi is the vibrational quantum number associated with the νi normal mode.

+

XML element

+

lpos:vi

+

Attributes

+ +
  • mode: a positive integer, identifying the normal mode that this quantum number is associated with
+ +

Restrictions

+
    +
  • non-negative integer
    • +
+
+ +
+

li

+

Description

+

li is the vibrational angular momentum quantum number associated with the degenerate νi normal mode; positive and negative values distinguish l–type doubling components.

+

XML element

+

lpos:li

+

Attributes

+ +
  • mode: a positive integer, identifying the degenerate normal mode that this vibrational angular momentum quantum number is associated with
+ +

Restrictions

+
    +
  • non-negative integer
    • +
  • |li| = vi, vi-2, ..., 1 or 0
    • +
+
+ +
+

l

+

Description

+

l is the total vibrational angular momentum quantum number associated with resultant vibrational angular momentum about the internuclear axis.

+

XML element

+

lpos:l

+

Attributes

+ +

None.

+ +

Restrictions

+
  • integer
+
+ +
+

vibInv

+

Description

+

vibInv is the parity of the vibrational wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system.

+

XML element

+

lpos:vibInv

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 'g' or 'u'
+
+ +
+

vibRefl

+

Description

+

vibRefl is the parity of the vibrational wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system.

+

XML element

+

lpos:vibRefl

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+

J

+

Description

+

J is the quantum number associated with the total angular momentum excluding nuclear spin, J.

+

XML element

+

lpos:J

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer or half-odd integer
+
+ +
+

N

+

Description

+

N is the quantum number associated with the total angular momentum excluding electronic and nuclear spin, N: J = N + S.

+

XML element

+

lpos:N

+

Attributes

+ +

None.

+ +

Restrictions

+
    +
  • non-negative integer
    • +
  • N ≥ |Λ|
    • +
+
+ +
+

I

+

Description

+

I is a nuclear spin quantum number corresponding to the coupling of the nuclear spin angular momenta of two identical nuclei, I = I1 + I2.

+

XML element

+

lpos:I

+

Attributes

+ +
    +
  • nuclearSpinRef: a whitespace delimited list of labels identifying the nuclear spins coupled to form I
    • +
  • id: a label identifying the nuclear spin angular momentum, I, formed by this coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

Fj

+

Description

+

Fj is the intermediate angular momentum quantum number associated with the coupling of the nuclear spin angular momentum of nucleus j to the intermediate angular momentum: F1 = J + I1 or Fj = Fj-1 + Ij; Fj is often not a good quantum number.

+

XML element

+

lpos:Fj

+

Attributes

+ +
    +
  • nuclearSpinRef: a label identifying the nuclear spin being coupled to J or Fj-1 to form an intermediate angular momentum
    • +
  • j: an integer label identifying the order of the hyperfine coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

F

+

Description

+

F is the quantum number associated with the total angular momentum including nuclear spin: F = J + I1 if only one such coupling is resolved, F = Fj-1 + Ij if two or more such couplings are resolved.

+

XML element

+

lpos:F

+

Attributes

+ +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J (or Fj) to form the total angular momentum
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

r

+

Description

+

r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.

+

XML element

+

lpos:r

+

Attributes

+ + name: a string identifying this ranking index + +

Restrictions

+
  • positive integer
+
+ +
+

parity

+

Description

+

parity is the total parity: the parity of the total molecular wavefunction (excluding nuclear spin) with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, the E* operation.

+

XML element

+

lpos:parity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+

kronigParity

+

Description

+

kronigParity is the 'rotationless' parity: the parity of the total molecular wavefunction excluding nuclear spin and rotation with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system. For integer J, total parity is +(-1)J for 'e' states and -(-1)J for 'f' states.

+

XML element

+

lpos:kronigParity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 'e' or 'f'
+
+ +
+

asSym

+

Description

+

asSym is (for molecules with a centre of inversion) the symmetry of the rovibronic wavefunction: 'a' or 's' such that the total wavefunction including nuclear spin is symmetric or antisymmetric with respect to permutation of identical nuclei (P12), according to whether they are bosons or fermions respectively.

+

XML element

+

lpos:asSym

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 's' or 'a'
+
+ +
+
+ + diff --git a/docs/cases/ltcs-1.0.html b/docs/cases/ltcs-1.0.html new file mode 100644 index 0000000..3da5fd5 --- /dev/null +++ b/docs/cases/ltcs-1.0.html @@ -0,0 +1,242 @@ + + + + + + + + Case-by-Case XML Schemata - Quantum Number Descriptions + + + + +
+

4. ltcs: Closed-shell, linear triatomic molecules

+
+ + +
+

ElecStateLabel

+

Description

+

ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.

+

XML element

+

ltcs:ElecStateLabel

+

Attributes

+ +

None.

+ +

Restrictions

+
  • string
+
+ +
+

v1

+

Description

+

v1 is the vibrational quantum number associated with the ν1 normal mode.

+

XML element

+

ltcs:v1

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

v2

+

Description

+

v2 is the vibrational quantum number associated with the doubly-degenerate ν2 normal mode.

+

XML element

+

ltcs:v2

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

l2

+

Description

+

l2 is the vibrational angular momentum quantum number associated with the degenerate bending vibration, ν2; positive and negative values distinguish l–type doubling components.

+

XML element

+

ltcs:l2

+

Attributes

+ +

None.

+ +

Restrictions

+
    +
  • integer
    • +
  • |l2| = v2, v2-2, ..., 1 or 0
    • +
+
+ +
+

v3

+

Description

+

v3 is the vibrational quantum number associated with the ν3 normal mode.

+

XML element

+

ltcs:v3

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

J

+

Description

+

J is the quantum number associated with the total angular momentum excluding nuclear spin, J.

+

XML element

+

ltcs:J

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

I

+

Description

+

I is a nuclear spin quantum number corresponding to the coupling of the nuclear spin angular momenta of two identical nuclei, I = I1 + I2.

+

XML element

+

ltcs:I

+

Attributes

+ +
    +
  • nuclearSpinRef: a whitespace delimited list of labels identifying the nuclear spins coupled to form I
    • +
  • id: a label identifying the nuclear spin angular momentum, I, formed by this coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

F1

+

Description

+

F1 is the intermediate angular momentum quantum number associated with the coupling of the rotational angular momentum and nuclear spin of nucleus 1 where two or three such couplings are resolved: F1 = J + I1; F1 is often not a good quantum number.

+

XML element

+

ltcs:F1

+

Attributes

+ +
    +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J to form the intermediate coupled angular momentum quantum number, F1
    • +
+ +

Restrictions

+
    +
  • non-negative integer or half-integer
    • +
  • |J - I1| ≤ F1 ≤ J + I1
    • +
+
+ +
+

F2

+

Description

+

F2 is the intermediate angular momentum quantum number associated with the coupling of the rotational angular momentum and nuclear spin of nucleus 2 where three such couplings are resolved: F2 = F1 + I2; F2 is often not a good quantum number.

+

XML element

+

ltcs:F2

+

Attributes

+ +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to F1 to form the intermediate angular momentum
+ +

Restrictions

+
    +
  • non-negative integer or half-integer
    • +
  • |F1 - I2| ≤ F2 ≤ F1 + I2
    • +
+
+ +
+

F

+

Description

+

F is the quantum number associated with the total angular momentum including nuclear spin: F = J + I1 if only one hyperfine coupling is resolved, F = F1 + I2 if two couplings are resolved, or F = F2 + I3 if all three couplings are resolved.

+

XML element

+

ltcs:F

+

Attributes

+ +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J, F1, or F2 to form the total angular momentum
+ +

Restrictions

+
    +
  • non-negative integer or half-integer
    • +
  • |F2 - I3| ≤ F ≤ F2 + I3
    • +
+
+ +
+

r

+

Description

+

r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.

+

XML element

+

ltcs:r

+

Attributes

+ + name: a string identifying this ranking index + +

Restrictions

+
  • positive integer
+
+ +
+

parity

+

Description

+

parity is the total parity: the parity of the total molecular wavefunction (excluding nuclear spin) with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, the E* operation.

+

XML element

+

ltcs:parity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+

kronigParity

+

Description

+

kronigParity is the 'rotationless' parity: the parity of the total molecular wavefunction excluding nuclear spin and rotation with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system. For integer J, total parity is +(-1)J for 'e' states and -(-1)J for 'f' states.

+

XML element

+

ltcs:kronigParity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 'e' or 'f'
+
+ +
+

asSym

+

Description

+

asSym is (for molecules with a centre of inversion) the symmetry of the rovibronic wavefunction: 'a' or 's' such that the total wavefunction including nuclear spin is symmetric or antisymmetric with respect to permutation of identical nuclei (P12), according to whether they are bosons or fermions respectively.

+

XML element

+

ltcs:asSym

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 's' or 'a'
+
+ +
+
+ + diff --git a/docs/cases/ltos-1.0.html b/docs/cases/ltos-1.0.html new file mode 100644 index 0000000..48d40f1 --- /dev/null +++ b/docs/cases/ltos-1.0.html @@ -0,0 +1,298 @@ + + + + + + + + Case-by-Case XML Schemata - Quantum Number Descriptions + + + + +
+

12. ltos: Open-shell,linear triatomic molecules

+
+ + +
+

ElecStateLabel

+

Description

+

ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.

+

XML element

+

ltos:ElecStateLabel

+

Attributes

+ +

None.

+ +

Restrictions

+
  • string
+
+ +
+

elecInv

+

Description

+

elecInv is the parity of the electronic wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system.

+

XML element

+

ltos:elecInv

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 'g' or 'u'
+
+ +
+

elecRefl

+

Description

+

elecRefl is the parity of the electronic wavefunction with respect to reflection in a plane containing the molecular symmetry axis in the molecular coordinate system (equivalent to inversion through the molecular centre of mass in the laboratory coordinate system).

+

XML element

+

ltos:elecRefl

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+

|Λ|

+

Description

+

|Λ| is the quantum number associated with the magnitude of the projection of the total electronic orbital angular momentum, L, onto the molecular axis.

+

XML element

+

ltos:Lambda

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

S

+

Description

+

S is the quantum number associated with the total electronic spin angular momentum, S.

+

XML element

+

ltos:S

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer or half-odd integer
+
+ +
+

v1

+

Description

+

v1 is the vibrational quantum number associated with the ν1 normal mode.

+

XML element

+

ltos:v1

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

v2

+

Description

+

v2 is the vibrational quantum number associated with the doubly-degenerate ν2 normal mode.

+

XML element

+

ltos:v2

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

l2

+

Description

+

l2 is the vibrational angular momentum quantum number associated with the degenerate bending vibration, ν2; positive and negative values distinguish l–type doubling components.

+

XML element

+

ltos:l2

+

Attributes

+ +

None.

+ +

Restrictions

+
    +
  • integer
    • +
  • |l2| = v2, v2-2, ..., 1 or 0
    • +
+
+ +
+

v3

+

Description

+

v3 is the vibrational quantum number associated with the ν3 normal mode.

+

XML element

+

ltos:v3

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

J

+

Description

+

J is the quantum number associated with the total angular momentum excluding nuclear spin, J.

+

XML element

+

ltos:J

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer or half-odd integer
+
+ +
+

N

+

Description

+

N is the quantum number associated with the total angular momentum excluding electronic and nuclear spin, N: J = N + S.

+

XML element

+

ltos:N

+

Attributes

+ +

None.

+ +

Restrictions

+
    +
  • non-negative integer
    • +
  • N ≥ |Λ|
    • +
+
+ +
+

I

+

Description

+

I is a nuclear spin quantum number corresponding to the coupling of the nuclear spin angular momenta of two identical nuclei, I = I1 + I2.

+

XML element

+

ltos:I

+

Attributes

+ +
    +
  • nuclearSpinRef: a whitespace delimited list of labels identifying the nuclear spins coupled to form I
    • +
  • id: a label identifying the nuclear spin angular momentum, I, formed by this coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

F1

+

Description

+

F1 is the intermediate angular momentum quantum number associated with the coupling of the rotational angular momentum and nuclear spin of nucleus 1 where two or three such couplings are resolved: F1 = J + I1; F1 is often not a good quantum number.

+

XML element

+

ltos:F1

+

Attributes

+ +
    +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J to form the intermediate coupled angular momentum quantum number, F1
    • +
+ +

Restrictions

+
    +
  • non-negative integer or half-integer
    • +
  • |J - I1| ≤ F1 ≤ J + I1
    • +
+
+ +
+

F2

+

Description

+

F2 is the intermediate angular momentum quantum number associated with the coupling of the rotational angular momentum and nuclear spin of nucleus 2 where three such couplings are resolved: F2 = F1 + I2; F2 is often not a good quantum number.

+

XML element

+

ltos:F2

+

Attributes

+ +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to F1 to form the intermediate angular momentum
+ +

Restrictions

+
    +
  • non-negative integer or half-integer
    • +
  • |F1 - I2| ≤ F2 ≤ F1 + I2
    • +
+
+ +
+

r

+

Description

+

r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.

+

XML element

+

ltos:r

+

Attributes

+ + name: a string identifying this ranking index + +

Restrictions

+
  • positive integer
+
+ +
+

parity

+

Description

+

parity is the total parity: the parity of the total molecular wavefunction (excluding nuclear spin) with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, the E* operation.

+

XML element

+

ltos:parity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+

kronigParity

+

Description

+

kronigParity is the 'rotationless' parity: the parity of the total molecular wavefunction excluding nuclear spin and rotation with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system. For integer J, total parity is +(-1)J for 'e' states and -(-1)J for 'f' states.

+

XML element

+

ltos:kronigParity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 'e' or 'f'
+
+ +
+

asSym

+

Description

+

asSym is (for molecules with a centre of inversion) the symmetry of the rovibronic wavefunction: 'a' or 's' such that the total wavefunction including nuclear spin is symmetric or antisymmetric with respect to permutation of identical nuclei (P12), according to whether they are bosons or fermions respectively.

+

XML element

+

ltos:asSym

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 's' or 'a'
+
+ +
+
+ + diff --git a/docs/cases/nltcs-1.0.html b/docs/cases/nltcs-1.0.html new file mode 100644 index 0000000..56a1478 --- /dev/null +++ b/docs/cases/nltcs-1.0.html @@ -0,0 +1,261 @@ + + + + + + + + Case-by-Case XML Schemata - Quantum Number Descriptions + + + + +
+

5. nltcs: Closed-shell, non-linear triatomics

+
+ + +
+

ElecStateLabel

+

Description

+

ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.

+

XML element

+

nltcs:ElecStateLabel

+

Attributes

+ +

None.

+ +

Restrictions

+
  • string
+
+ +
+

v1

+

Description

+

v1 is the vibrational quantum number associated with the ν1 normal mode.

+

XML element

+

nltcs:v1

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

v2

+

Description

+

v2 is the vibrational quantum number associated with the ν2 normal mode.

+

XML element

+

nltcs:v2

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

v3

+

Description

+

v3 is the vibrational quantum number associated with the ν3 normal mode.

+

XML element

+

nltcs:v3

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

J

+

Description

+

J is the quantum number associated with the total angular momentum excluding nuclear spin, J.

+

XML element

+

nltcs:J

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

Ka

+

Description

+

Ka is the rotational quantum label of an asymmetric top molecule, correlating to K in the prolate symmetric top limit.

+

XML element

+

nltcs:Ka

+

Attributes

+ +

None.

+ +

Restrictions

+
    +
  • non-negative integer
    • +
  • Ka ≤ J
    • +
  • Ka + Kc = J or J + 1
    • +
+
+ +
+

Kc

+

Description

+

Kc is the rotational quantum label of an asymmetric top molecule, correlating to K in the oblate symmetric top limit.

+

XML element

+

nltcs:Kc

+

Attributes

+ +

None.

+ +

Restrictions

+
    +
  • non-negative integer
    • +
  • Kc ≤ J
    • +
  • Ka + Kc = J or J + 1
    • +
+
+ +
+

I

+

Description

+

I is a nuclear spin quantum number corresponding to the coupling of the nuclear spin angular momenta of two identical nuclei, I = I1 + I2.

+

XML element

+

nltcs:I

+

Attributes

+ +
    +
  • nuclearSpinRef: a whitespace delimited list of labels identifying the nuclear spins coupled to form I
    • +
  • id: a label identifying the nuclear spin angular momentum, I, formed by this coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

F1

+

Description

+

F1 is the intermediate angular momentum quantum number associated with the coupling of the rotational angular momentum and nuclear spin of nucleus 1 where two or three such couplings are resolved: F1 = J + I1; F1 is often not a good quantum number.

+

XML element

+

nltcs:F1

+

Attributes

+ +
    +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J to form the intermediate coupled angular momentum quantum number, F1
    • +
+ +

Restrictions

+
    +
  • non-negative integer or half-integer
    • +
  • |J - I1| ≤ F1 ≤ J + I1
    • +
+
+ +
+

F2

+

Description

+

F2 is the intermediate angular momentum quantum number associated with the coupling of the rotational angular momentum and nuclear spin of nucleus 2 where three such couplings are resolved: F2 = F1 + I2; F2 is often not a good quantum number.

+

XML element

+

nltcs:F2

+

Attributes

+ +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to F1 to form the intermediate angular momentum
+ +

Restrictions

+
    +
  • non-negative integer or half-integer
    • +
  • |F1 - I2| ≤ F2 ≤ F1 + I2
    • +
+
+ +
+

F

+

Description

+

F is the quantum number associated with the total angular momentum including nuclear spin: F = J + I1 if only one hyperfine coupling is resolved, F = F1 + I2 if two couplings are resolved, or F = F2 + I3 if all three couplings are resolved.

+

XML element

+

nltcs:F

+

Attributes

+ +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J, F1, or F2 to form the total angular momentum
+ +

Restrictions

+
    +
  • non-negative integer or half-integer
    • +
  • |F2 - I3| ≤ F ≤ F2 + I3
    • +
+
+ +
+

r

+

Description

+

r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.

+

XML element

+

nltcs:r

+

Attributes

+ + name: a string identifying this ranking index + +

Restrictions

+
  • positive integer
+
+ +
+

parity

+

Description

+

parity is the total parity: the parity of the total molecular wavefunction (excluding nuclear spin) with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, the E* operation.

+

XML element

+

nltcs:parity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+

kronigParity

+

Description

+

kronigParity is the 'rotationless' parity: the parity of the total molecular wavefunction excluding nuclear spin and rotation with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system. For integer J, total parity is +(-1)J for 'e' states and -(-1)J for 'f' states.

+

XML element

+

nltcs:kronigParity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 'e' or 'f'
+
+ +
+

asSym

+

Description

+

asSym is (for molecules with a centre of inversion) the symmetry of the rovibronic wavefunction: 'a' or 's' such that the total wavefunction including nuclear spin is symmetric or antisymmetric with respect to permutation of identical nuclei (P12), according to whether they are bosons or fermions respectively.

+

XML element

+

nltcs:asSym

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 's' or 'a'
+
+ +
+
+ + diff --git a/docs/cases/nltos-1.0.html b/docs/cases/nltos-1.0.html new file mode 100644 index 0000000..ba25171 --- /dev/null +++ b/docs/cases/nltos-1.0.html @@ -0,0 +1,305 @@ + + + + + + + + Case-by-Case XML Schemata - Quantum Number Descriptions + + + + +
+

14. nltos: Open-shell, non-linear triatomic

+
+ + +
+

ElecStateLabel

+

Description

+

ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.

+

XML element

+

nltos:ElecStateLabel

+

Attributes

+ +

None.

+ +

Restrictions

+
  • string
+
+ +
+

elecSym

+

Description

+

elecSym is the symmetry species of the electronic wavefunction described by some symmetry group.

+

XML element

+

nltos:elecSym

+

Attributes

+ +
  • group: the symmetry group to which this species belongs
+ +

Restrictions

+
  • string
+
+ +
+

S

+

Description

+

S is the quantum number associated with the total electronic spin angular momentum, S.

+

XML element

+

nltos:S

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer or half-odd integer
+
+ +
+

v1

+

Description

+

v1 is the vibrational quantum number associated with the ν1 normal mode.

+

XML element

+

nltos:v1

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

v2

+

Description

+

v2 is the vibrational quantum number associated with the ν2 normal mode.

+

XML element

+

nltos:v2

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

v3

+

Description

+

v3 is the vibrational quantum number associated with the ν3 normal mode.

+

XML element

+

nltos:v3

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

J

+

Description

+

J is the quantum number associated with the total angular momentum excluding nuclear spin, J.

+

XML element

+

nltos:J

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

N

+

Description

+

N is the quantum number associated with the total angular momentum excluding electronic and nuclear spin, N: J = N + S.

+

XML element

+

nltos:N

+

Attributes

+ +

None.

+ +

Restrictions

+
    +
  • non-negative integer
    • +
+
+ +
+

Ka

+

Description

+

Ka is the rotational quantum label of an asymmetric top molecule, correlating to K in the prolate symmetric top limit.

+

XML element

+

nltos:Ka

+

Attributes

+ +

None.

+ +

Restrictions

+
    +
  • non-negative integer
    • +
  • Ka ≤ N
    • +
  • Ka + Kc = N or N + 1
    • +
+
+ +
+

Kc

+

Description

+

Kc is the rotational quantum label of an asymmetric top molecule, correlating to K in the oblate symmetric top limit.

+

XML element

+

nltos:Kc

+

Attributes

+ +

None.

+ +

Restrictions

+
    +
  • non-negative integer
    • +
  • Kc ≤ N
    • +
  • Ka + Kc = N or N + 1
    • +
+
+ +
+

I

+

Description

+

I is a nuclear spin quantum number corresponding to the coupling of the nuclear spin angular momenta of two or more identical nuclei, I = I1 + I2 + ....

+

XML element

+

nltos:I

+

Attributes

+ +
    +
  • nuclearSpinRef: a whitespace delimited list of labels identifying the nuclear spins coupled to form I
    • +
  • id: a label identifying the nuclear spin angular momentum, I, formed by this coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

F1

+

Description

+

F1 is the intermediate angular momentum quantum number associated with the coupling of the rotational angular momentum and nuclear spin of nucleus 1 where two or three such couplings are resolved: F1 = J + I1; F1 is often not a good quantum number.

+

XML element

+

nltos:F1

+

Attributes

+ +
    +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J to form the intermediate coupled angular momentum quantum number, F1
    • +
+ +

Restrictions

+
    +
  • non-negative integer or half-integer
    • +
  • |J - I1| ≤ F1 ≤ J + I1
    • +
+
+ +
+

F2

+

Description

+

F2 is the intermediate angular momentum quantum number associated with the coupling of the rotational angular momentum and nuclear spin of nucleus 2 where three such couplings are resolved: F2 = F1 + I2; F2 is often not a good quantum number.

+

XML element

+

nltos:F2

+

Attributes

+ +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to F1 to form the intermediate angular momentum
+ +

Restrictions

+
    +
  • non-negative integer or half-integer
    • +
  • |F1 - I2| ≤ F2 ≤ F1 + I2
    • +
+
+ +
+

F

+

Description

+

F is the quantum number associated with the total angular momentum including nuclear spin: F = J + I1 if only one hyperfine coupling is resolved, F = F1 + I2 if two couplings are resolved, or F = F2 + I3 if all three couplings are resolved.

+

XML element

+

nltos:F

+

Attributes

+ +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J, F1, or F2 to form the total angular momentum
+ +

Restrictions

+
    +
  • non-negative integer or half-integer
    • +
  • |F2 - I3| ≤ F ≤ F2 + I3
    • +
+
+ +
+

r

+

Description

+

r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.

+

XML element

+

nltos:r

+

Attributes

+ + name: a string identifying this ranking index + +

Restrictions

+
  • positive integer
+
+ +
+

parity

+

Description

+

parity is the total parity: the parity of the total molecular wavefunction (excluding nuclear spin) with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, the E* operation.

+

XML element

+

nltos:parity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+

kronigParity

+

Description

+

kronigParity is the 'rotationless' parity: the parity of the total molecular wavefunction excluding nuclear spin and rotation with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system. For integer J, total parity is +(-1)J for 'e' states and -(-1)J for 'f' states.

+

XML element

+

nltos:kronigParity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 'e' or 'f'
+
+ +
+

asSym

+

Description

+

asSym is (for molecules with a centre of inversion) the symmetry of the rovibronic wavefunction: 'a' or 's' such that the total wavefunction including nuclear spin is symmetric or antisymmetric with respect to permutation of identical nuclei (P12), according to whether they are bosons or fermions respectively.

+

XML element

+

nltos:asSym

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 's' or 'a'
+
+ +
+
+ + diff --git a/docs/cases/sphcs-1.0.html b/docs/cases/sphcs-1.0.html new file mode 100644 index 0000000..e851f38 --- /dev/null +++ b/docs/cases/sphcs-1.0.html @@ -0,0 +1,222 @@ + + + + + + + + Case-by-Case XML Schemata - Quantum Number Descriptions + + + + +
+

10. sphcs: Closed-shell, spherical-top molecules

+
+ + +
+

ElecStateLabel

+

Description

+

ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.

+

XML element

+

sphcs:ElecStateLabel

+

Attributes

+ +

None.

+ +

Restrictions

+
  • string
+
+ +
+

vi

+

Description

+

vi is the vibrational quantum number associated with the νi normal mode.

+

XML element

+

sphcs:vi

+

Attributes

+ +
  • mode: a positive integer, identifying the normal mode that this quantum number is associated with
+ +

Restrictions

+
    +
  • non-negative integer
    • +
+
+ +
+

li

+

Description

+

li is the vibrational angular momentum quantum number associated with the degenerate νi normal mode; positive and negative values distinguish l–type doubling components.

+

XML element

+

sphcs:li

+

Attributes

+ +
  • mode: a positive integer, identifying the degenerate normal mode that this vibrational angular momentum quantum number is associated with
+ +

Restrictions

+
    +
  • non-negative integer
    • +
  • |li| = vi, vi-2, ..., 1 or 0
    • +
+
+ +
+

vibSym

+

Description

+

vibSym is the symmetry species of the vibrational wavefunction, in some appropriate symmetry group.

+

XML element

+

sphcs:vibSym

+

Attributes

+ +
  • group: the symmetry group to which this species belongs
+ +

Restrictions

+
  • string
+
+ +
+

J

+

Description

+

J is the quantum number associated with the total angular momentum excluding nuclear spin, J.

+

XML element

+

sphcs:J

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

rotSym

+

Description

+

rotSym is the symmetry species of the rotational wavefunction, in some appropriate symmetry group.

+

XML element

+

sphcs:rotSym

+

Attributes

+ +
  • group: the symmetry group to which this species belongs
+ +

Restrictions

+
  • string
+
+ +
+

rovibSym

+

Description

+

rovibSym is the symmetry species of the rovibrational wavefunction, in some appropriate symmetry group.

+

XML element

+

sphcs:rovibsym

+

Attributes

+ +
  • group: the symmetry group to which this species belongs
+ +

Restrictions

+
  • string
+
+ +
+

I

+

Description

+

I is a nuclear spin quantum number corresponding to the coupling of the nuclear spin angular momenta of two or more identical nuclei, I = I1 + I2 + ....

+

XML element

+

sphcs:I

+

Attributes

+ +
    +
  • nuclearSpinRef: a whitespace delimited list of labels identifying the nuclear spins coupled to form I
    • +
  • id: a label identifying the nuclear spin angular momentum, I, formed by this coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

Fj

+

Description

+

Fj is the intermediate angular momentum quantum number associated with the coupling of the nuclear spin angular momentum of nucleus j to the intermediate angular momentum: F1 = J + I1 or Fj = Fj-1 + Ij; Fj is often not a good quantum number.

+

XML element

+

sphcs:Fj

+

Attributes

+ +
    +
  • nuclearSpinRef: a label identifying the nuclear spin being coupled to J or Fj-1 to form an intermediate angular momentum
    • +
  • j: an integer label identifying the order of the hyperfine coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

F

+

Description

+

F is the quantum number associated with the total angular momentum including nuclear spin: F = J + I1 if only one such coupling is resolved, F = Fj-1 + Ij if two or more such couplings are resolved.

+

XML element

+

sphcs:F

+

Attributes

+ +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J (or Fj) to form the total angular momentum
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

r

+

Description

+

r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.

+

XML element

+

sphcs:r

+

Attributes

+ + name: a string identifying this ranking index + +

Restrictions

+
  • positive integer
+
+ +
+

sym

+

Description

+

sym is A named symmetry label, in some appropriate symmetry group.

+

XML element

+

sphcs:sym

+

Attributes

+ +
  • group: the symmetry group to which this symmetry label applies
+ +

Restrictions

+string +
+ +
+

parity

+

Description

+

parity is the total parity: the parity of the total molecular wavefunction (excluding nuclear spin) with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, the E* operation.

+

XML element

+

sphcs:parity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+
+ + diff --git a/docs/cases/sphos-1.0.html b/docs/cases/sphos-1.0.html new file mode 100644 index 0000000..5f94e48 --- /dev/null +++ b/docs/cases/sphos-1.0.html @@ -0,0 +1,280 @@ + + + + + + + + Case-by-Case XML Schemata - Quantum Number Descriptions + + + + +
+

11. sphos: Open-shell, spherical-top molecules

+
+ + +
+

ElecStateLabel

+

Description

+

ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.

+

XML element

+

sphos:ElecStateLabel

+

Attributes

+ +

None.

+ +

Restrictions

+
  • string
+
+ +
+

elecSym

+

Description

+

elecSym is the symmetry species of the electronic wavefunction described by some symmetry group.

+

XML element

+

sphos:elecSym

+

Attributes

+ +
  • group: the symmetry group to which this species belongs
+ +

Restrictions

+
  • string
+
+ +
+

elecInv

+

Description

+

elecInv is the parity of the electronic wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system (for molecules with a centre of symmetry).

+

XML element

+

sphos:elecInv

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 'g' or 'u'
+
+ +
+

S

+

Description

+

S is the quantum number associated with the total electronic spin angular momentum, S.

+

XML element

+

sphos:S

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer or half-odd integer
+
+ +
+

vi

+

Description

+

vi is the vibrational quantum number associated with the νi normal mode.

+

XML element

+

sphos:vi

+

Attributes

+ +
  • mode: a positive integer, identifying the normal mode that this quantum number is associated with
+ +

Restrictions

+
    +
  • non-negative integer
    • +
+
+ +
+

li

+

Description

+

li is the vibrational angular momentum quantum number associated with the degenerate νi normal mode; positive and negative values distinguish l–type doubling components.

+

XML element

+

sphos:li

+

Attributes

+ +
  • mode: a positive integer, identifying the degenerate normal mode that this vibrational angular momentum quantum number is associated with
+ +

Restrictions

+
    +
  • non-negative integer
    • +
  • |li| = vi, vi-2, ..., 1 or 0
    • +
+
+ +
+

vibSym

+

Description

+

vibSym is the symmetry species of the vibrational wavefunction, in some appropriate symmetry group.

+

XML element

+

sphos:vibSym

+

Attributes

+ +
  • group: the symmetry group to which this species belongs
+ +

Restrictions

+
  • string
+
+ +
+

J

+

Description

+

J is the quantum number associated with the total angular momentum excluding nuclear spin, J.

+

XML element

+

sphos:J

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer or half-odd integer
+
+ +
+

N

+

Description

+

N is the quantum number associated with the total angular momentum excluding electronic and nuclear spin, N: J = N + S.

+

XML element

+

sphos:N

+

Attributes

+ +

None.

+ +

Restrictions

+
    +
  • non-negative integer
    • +
+
+ +
+

rotSym

+

Description

+

rotSym is the symmetry species of the rotational wavefunction, in some appropriate symmetry group.

+

XML element

+

sphos:rotSym

+

Attributes

+ +
  • group: the symmetry group to which this species belongs
+ +

Restrictions

+
  • string
+
+ +
+

rovibSym

+

Description

+

rovibSym is the symmetry species of the rovibrational wavefunction, in some appropriate symmetry group.

+

XML element

+

sphos:rovibsym

+

Attributes

+ +
  • group: the symmetry group to which this species belongs
+ +

Restrictions

+
  • string
+
+ +
+

I

+

Description

+

I is a nuclear spin quantum number corresponding to the coupling of the nuclear spin angular momenta of two or more identical nuclei, I = I1 + I2 + ....

+

XML element

+

sphos:I

+

Attributes

+ +
    +
  • nuclearSpinRef: a whitespace delimited list of labels identifying the nuclear spins coupled to form I
    • +
  • id: a label identifying the nuclear spin angular momentum, I, formed by this coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

Fj

+

Description

+

Fj is the intermediate angular momentum quantum number associated with the coupling of the nuclear spin angular momentum of nucleus j to the intermediate angular momentum: F1 = J + I1 or Fj = Fj-1 + Ij; Fj is often not a good quantum number.

+

XML element

+

sphos:Fj

+

Attributes

+ +
    +
  • nuclearSpinRef: a label identifying the nuclear spin being coupled to J or Fj-1 to form an intermediate angular momentum
    • +
  • j: an integer label identifying the order of the hyperfine coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

F

+

Description

+

F is the quantum number associated with the total angular momentum including nuclear spin: F = J + I1 if only one such coupling is resolved, F = Fj-1 + Ij if two or more such couplings are resolved.

+

XML element

+

sphos:F

+

Attributes

+ +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J (or Fj) to form the total angular momentum
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

r

+

Description

+

r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.

+

XML element

+

sphos:r

+

Attributes

+ + name: a string identifying this ranking index + +

Restrictions

+
  • positive integer
+
+ +
+

sym

+

Description

+

sym is A named symmetry label, in some appropriate symmetry group.

+

XML element

+

sphos:sym

+

Attributes

+ +
  • group: the symmetry group to which this symmetry label applies
+ +

Restrictions

+string +
+ +
+

parity

+

Description

+

parity is the total parity: the parity of the total molecular wavefunction (excluding nuclear spin) with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, the E* operation.

+

XML element

+

sphos:parity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+
+ + diff --git a/docs/cases/stcs-1.0.html b/docs/cases/stcs-1.0.html new file mode 100644 index 0000000..c86df4c --- /dev/null +++ b/docs/cases/stcs-1.0.html @@ -0,0 +1,253 @@ + + + + + + + + Case-by-Case XML Schemata - Quantum Number Descriptions + + + + +
+

6. stcs: Closed shell, symmetric-top molecules

+
+ + +
+

ElecStateLabel

+

Description

+

ElecStateLabel is a label identifying the electronic state: X, A, a, B, etc.

+

XML element

+

stcs:ElecStateLabel

+

Attributes

+ +

None.

+ +

Restrictions

+
  • string
+
+ +
+

vi

+

Description

+

vi is the vibrational quantum number associated with the νi normal mode.

+

XML element

+

stcs:vi

+

Attributes

+ +
  • mode: a positive integer, identifying the normal mode that this quantum number is associated with
+ +

Restrictions

+
    +
  • non-negative integer
    • +
+
+ +
+

li

+

Description

+

li is the vibrational angular momentum quantum number associated with the degenerate νi normal mode; positive and negative values distinguish l–type doubling components.

+

XML element

+

stcs:li

+

Attributes

+ +
  • mode: a positive integer, identifying the degenerate normal mode that this vibrational angular momentum quantum number is associated with
+ +

Restrictions

+
    +
  • non-negative integer
    • +
  • |li| = vi, vi-2, ..., 1 or 0
    • +
+
+ +
+

l

+

Description

+

l is a signed quantum label often used to describe the total vibrational angular momentum.

+

XML element

+

stcs:l

+

Attributes

+ +

None.

+ +

Restrictions

+
  • integer
+
+ +
+

vibInv

+

Description

+

vibInv is the parity of the vibrational wavefunction with respect to inversion through the molecular centre of mass in the molecular coordinate system. Only really necessary for molecules with a low barrier to such an inversion (for example, NH3).

+

XML element

+

stcs:vibInv

+

Attributes

+ +

None.

+ +

Restrictions

+
  • 's' or 'a'
+
+ +
+

vibSym

+

Description

+

vibSym is the symmetry species of the vibrational wavefunction, in some appropriate symmetry group.

+

XML element

+

stcs:vibSym

+

Attributes

+ +
  • group: the symmetry group to which this species belongs
+ +

Restrictions

+
  • string
+
+ +
+

J

+

Description

+

J is the quantum number associated with the total angular momentum excluding nuclear spin, J.

+

XML element

+

stcs:J

+

Attributes

+ +

None.

+ +

Restrictions

+
  • non-negative integer
+
+ +
+

K

+

Description

+

K is the quantum number associated with the projection of the total angular momentum excluding nuclear spin, J, onto the molecular symmetry axis.

+

XML element

+

stcs:K

+

Attributes

+ +

None.

+ +

Restrictions

+
    +
  • non-negative integer
    • +
  • K ≤ J
    • +
+
+ +
+

rotSym

+

Description

+

rotSym is the symmetry species of the rotational wavefunction, in some appropriate symmetry group.

+

XML element

+

stcs:rotSym

+

Attributes

+ +
  • group: the symmetry group to which this species belongs
+ +

Restrictions

+
  • string
+
+ +
+

rovibSym

+

Description

+

rovibSym is the symmetry species of the rovibrational wavefunction, in some appropriate symmetry group.

+

XML element

+

stcs:rovibsym

+

Attributes

+ +
  • group: the symmetry group to which this species belongs
+ +

Restrictions

+
  • string
+
+ +
+

I

+

Description

+

I is a nuclear spin quantum number corresponding to the coupling of the nuclear spin angular momenta of two or more identical nuclei, I = I1 + I2 + ....

+

XML element

+

stcs:I

+

Attributes

+ +
    +
  • nuclearSpinRef: a whitespace delimited list of labels identifying the nuclear spins coupled to form I
    • +
  • id: a label identifying the nuclear spin angular momentum, I, formed by this coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

Fj

+

Description

+

Fj is the intermediate angular momentum quantum number associated with the coupling of the nuclear spin angular momentum of nucleus j to the intermediate angular momentum: F1 = J + I1 or Fj = Fj-1 + Ij; Fj is often not a good quantum number.

+

XML element

+

stcs:Fj

+

Attributes

+ +
    +
  • nuclearSpinRef: a label identifying the nuclear spin being coupled to J or Fj-1 to form an intermediate angular momentum
    • +
  • j: an integer label identifying the order of the hyperfine coupling
    • +
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

F

+

Description

+

F is the quantum number associated with the total angular momentum including nuclear spin: F = J + I1 if only one such coupling is resolved, F = Fj-1 + Ij if two or more such couplings are resolved.

+

XML element

+

stcs:F

+

Attributes

+ +
  • nuclearSpinRef: a label identifying the nuclear spin coupled to J (or Fj) to form the total angular momentum
+ +

Restrictions

+
  • non-negative integer or half-integer
+
+ +
+

r

+

Description

+

r is a named, positive integer label identifying the state if no other good quantum numbers or symmetries are known.

+

XML element

+

stcs:r

+

Attributes

+ + name: a string identifying this ranking index + +

Restrictions

+
  • positive integer
+
+ +
+

parity

+

Description

+

parity is the total parity: the parity of the total molecular wavefunction (excluding nuclear spin) with respect to inversion through the molecular centre of mass of all particles' coordinates in the laboratory coordinate system, the E* operation.

+

XML element

+

stcs:parity

+

Attributes

+ +

None.

+ +

Restrictions

+
  • '+' or '-'
+
+ +
+
+ +