diff --git a/input/kinetics/libraries/fascella/dictionary.txt b/input/kinetics/libraries/fascella/dictionary.txt new file mode 100755 index 0000000000..7ce2198ac1 --- /dev/null +++ b/input/kinetics/libraries/fascella/dictionary.txt @@ -0,0 +1,198 @@ +C9H9c4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {14,S} +4 C u0 p0 c0 {1,S} {3,D} {15,S} +5 C u1 p0 c0 {1,S} {8,S} {12,S} +6 C u0 p0 c0 {2,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {9,S} {16,S} +8 C u0 p0 c0 {5,S} {9,D} {18,S} +9 C u0 p0 c0 {7,S} {8,D} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} + +ethyne +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C9H91 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {10,S} +2 C u0 p0 c0 {1,S} {5,D} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {6,S} {13,S} +5 C u0 p0 c0 {2,D} {7,S} {16,S} +6 C u0 p0 c0 {4,S} {7,D} {14,S} +7 C u0 p0 c0 {5,S} {6,D} {15,S} +8 C u0 p0 c0 {1,S} {9,D} {17,S} +9 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +cC5H5 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +cC7H7 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {6,S} {11,S} +5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 C u0 p0 c0 {4,S} {7,D} {13,S} +7 C u0 p0 c0 {5,S} {6,D} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C9H9c5_T +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {13,S} +6 C u0 p0 c0 {2,S} {4,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {5,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} + +C7H7c4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {10,S} +6 C u1 p0 c0 {2,S} {7,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} + +C9H9c5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {2,S} {8,D} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u1 p0 c0 {2,S} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {18,S} +8 C u0 p0 c0 {3,D} {9,S} {16,S} +9 C u0 p0 c0 {4,D} {8,S} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} + +indene +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {3,S} {4,D} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {5,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} + +C7H71 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u1 p0 c0 {6,D} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +cC9H9 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {4,D} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 C u0 p0 c0 {2,D} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {9,S} {14,S} +6 C u0 p0 c0 {4,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {8,S} {16,S} +8 C u0 p0 c0 {7,S} {9,D} {17,S} +9 C u0 p0 c0 {5,S} {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + diff --git a/input/kinetics/libraries/fascella/reactions.py b/input/kinetics/libraries/fascella/reactions.py new file mode 100755 index 0000000000..7d9be8aee0 --- /dev/null +++ b/input/kinetics/libraries/fascella/reactions.py @@ -0,0 +1,114 @@ + +#!/usr/bin/env python +# encoding: utf-8 + +name = "fascella" +shortDesc = u"All calculations were performed both at the G2MP2* levels of theory. The rate coefficients of the backward reactions were determined through thermodynamic consistence." +longDesc = u""" +Kinetics from: +The Peculiar Kinetics of the Reaction between Acetylene and the Cyclopentadienyl Radical +Simone Fascella, Carlo Cavallotti,* Renato Rota,* and Sergio Carra` +Politecnico di Milano, Dipartimento di Chimica, Materiali e Ingegneria Chimica G. Natta / CIIRCO +J. Phys. Chem. A 2005, 109, 7546-7557 +a Kinetic parameters are reported in units consistent with kcal, s, mol, and cm. + +""" +entry( + index = 1, + label = "cC5H5 + ethyne <=> C7H71", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(13.3, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/C7H71 = cC5H5 + ethyne 4.20E+15 -1 19.5 0.0 0.0 0.0 +""", +) + +entry( + index = 2, + label = "C7H71 <=> C7H7c4", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+12, 's^-1'), n=0, Ea=(13.2, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/cC7H7c4 = C7H71 1.60E+13 0 28.7 0.0 0.0 0.0 +""", +) + +entry( + index = 3, + label = "C7H7c4 <=> cC7H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+13, 's^-1'), n=0, Ea=(26.6, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/cC7H7 = C7H7c4 2.70E+13 0 52.9 0.0 0.0 0.0 +""", +) + +entry( + index = 4, + label = "cC7H7 + ethyne <=> C9H91", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(20.1, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/C9H91 = cC7H7 + ethyne 7.50E+15 -1 20.1 0.0 0.0 0.0 +""", +) + +entry( + index = 5, + label = "C9H91 <=> C9H9c4", + degeneracy = 1, + kinetics = Arrhenius(A=(6.7e+12, 's^-1'), n=0, Ea=(17.1, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/C9H9c4 = C9H91 1.80E+13 0 31.9 0.0 0.0 0.0 +""", +) + +entry( + index = 6, + label = "C9H9c4 <=> cC9H9", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+13, 's^-1'), n=0, Ea=(23.5, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/cC9H9 = C9H9c4 2.40E+11 0 25.6 0.0 0.0 0.0 +""", +) + +entry( + index = 7, + label = "cC9H9 <=> C9H9c5", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+11, 's^-1'), n=0, Ea=(26.8, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/C9H9c5 = cC9H9 7.70E+12 0 40.5 0.0 0.0 0.0 +""", +) + +entry( + index = 8, + label = "C9H9c5 <=> C9H9c5_T", + degeneracy = 1, + kinetics = Arrhenius(A=(5.9e+12, 's^-1'), n=0, Ea=(33.6, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/C9H9c5_T = C9H9c5 4.10E+12 0 47.8 0.0 0.0 0.0 +""", +) + +entry( + index = 9, + label = "C9H9c5_T <=> indene + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+12, 's^-1'), n=0, Ea=(23.7, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/indene + H = C9H9c5_T 5.50E+12 0 11.6 0.0 0.0 0.0 +""", +) + diff --git a/input/kinetics/libraries/kislovB/dictionary.txt b/input/kinetics/libraries/kislovB/dictionary.txt new file mode 100755 index 0000000000..ddb0b25892 --- /dev/null +++ b/input/kinetics/libraries/kislovB/dictionary.txt @@ -0,0 +1,417 @@ +benzene +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +KislovB1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,D} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,D} {7,S} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {17,S} +7 C u1 p0 c0 {5,S} {6,S} {16,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} + +KislovB2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u1 p0 c0 {3,S} {6,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} + +KislovB3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {3,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u1 p0 c0 {2,S} {6,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} + +KislovB4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u1 p0 c0 {1,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {3,S} {5,D} {18,S} +7 C u0 p0 c0 {3,S} {9,D} {15,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} + +KislovB5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,D} {11,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {16,S} +5 C u0 p0 c0 {2,D} {7,S} {14,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 C u1 p0 c0 {5,S} {6,S} {13,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 C u0 p0 c0 {4,D} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +methyl +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +ethyne +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +propargyl +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +KislovT2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +KislovT3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {13,S} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u1 p0 c0 {2,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} + +KislovT1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {14,S} +6 C u0 p0 c0 {4,S} {7,D} {16,S} +7 C u0 p0 c0 {5,S} {6,D} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} + +KislovT4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {1,S} {9,D} {17,S} +9 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +KislovT5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {7,D} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u1 p0 c0 {1,S} {8,S} {13,S} +6 C u0 p0 c0 {2,S} {4,D} {15,S} +7 C u0 p0 c0 {3,D} {9,S} {18,S} +8 C u0 p0 c0 {5,S} {9,D} {16,S} +9 C u0 p0 c0 {7,S} {8,D} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +phenyl +multiplicity 2 +1 C u1 p0 c0 {2,B} {6,B} +2 C u0 p0 c0 {1,B} {3,B} {7,S} +3 C u0 p0 c0 {2,B} {4,B} {8,S} +4 C u0 p0 c0 {3,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {1,B} {5,B} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} + +toluene +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +KislovB12 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u1 p0 c0 {2,B} {6,B} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} + +KislovB13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {5,B} {6,B} {14,S} +8 C u0 p0 c0 {3,S} {9,D} {16,S} +9 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} + +KislovB10 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} + +KislovB11 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +KislovB14 +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {12,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 C u0 p0 c0 {9,D} {15,S} {16,S} +8 C u1 p0 c0 {1,B} {6,B} +9 C u0 p0 c0 {5,D} {7,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +KislovC3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {2,S} {8,D} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {13,S} +5 C u1 p0 c0 {1,S} {7,S} {14,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {18,S} +8 C u0 p0 c0 {3,D} {9,S} {16,S} +9 C u0 p0 c0 {4,D} {8,S} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} + +indene +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {3,S} {4,D} {17,S} +7 C u0 p0 c0 {3,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {9,B} {14,S} +9 C u0 p0 c0 {7,B} {8,B} {15,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} + +methane +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/libraries/kislovB/reactions.py b/input/kinetics/libraries/kislovB/reactions.py new file mode 100755 index 0000000000..eba1b79dae --- /dev/null +++ b/input/kinetics/libraries/kislovB/reactions.py @@ -0,0 +1,367 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "kislovB" +shortDesc = u"level of theory:Ab initio G3(MP2,CC)//B3LYP" +longDesc = u""" +Kinetics from: +Ab Initio G3-type/Statistical Theory Study of the Formation of Indene in Combustion +Flames. I. Pathways Involving Benzene and Phenyl Radical +V. V. Kislov and A. M. Mebel* +Department of Chemistry and Biochemistry, Florida International UniVersity, Miami, Florida 33199 +Received: October 30, 2006; In Final Form: December 19, 2006 +J. Phys. Chem. A 2007, 111, 3922-3931 +""" +entry( + index = 1, + label = "benzene + methyl <=> KislovT1", + degeneracy = 1, + kinetics = Arrhenius( + A = (2195.14, 'cm^3/(mol*s)'), + n = 2.878, + Ea = (10.9119, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovT1 = benzene + methyl 3.19945E+12 0.472 22.4157 0.0 0.0 0.0 +""", +) + +entry( + index = 2, + label = "benzene + methyl <=> phenyl + methane", + degeneracy = 1, + kinetics = Arrhenius( + A = (5151.28, 'cm^3/(mol*s)'), + n = 2.896, + Ea = (15.3076, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/phenyl + methane = benzene + methyl 223.6315877 3.202 6.6208 0.0 0.0 0.0 +""", +) + +entry( + index = 3, + label = "KislovT1 <=> toluene + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.21711e+10, 's^-1'), n=0.87, Ea=(25.199, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/toluene + H = KislovT1 2741456.756 1.768 5.8153 0.0 0.0 0.0 +""", +) + +entry( + index = 4, + label = "toluene + H <=> KislovT2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.15199e+06, 'cm^3/(mol*s)'), + n = 1.985, + Ea = (6.1749, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovT2 + H2 = toluene + H 223462.7472 2.3 17.9762 0.0 0.0 0.0 +""", +) + +entry( + index = 5, + label = "toluene + H <=> KislovT3 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.73829e+07, 'cm^3/(mol*s)'), + n = 1.889, + Ea = (15.4607, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovT3 + H2 = toluene + H 84626.26852 2.371 5.6916 0.0 0.0 0.0 +""", +) + +entry( + index = 6, + label = "KislovT3 <=> KislovT2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.71217e+10, 's^-1'), + n = 0.722, + Ea = (41.8779, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovT2 = KislovT3 6.80436E+11 0.545 63.4434 0.0 0.0 0.0 +""", +) + +entry( + index = 7, + label = "KislovT2 + ethyne <=> KislovT4", + degeneracy = 1, + kinetics = Arrhenius( + A = (31634.4, 'cm^3/(mol*s)'), + n = 2.479, + Ea = (11.0608, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovT4 = KislovT2 + ethyne 1.73148E+12 0.675 27.3222 0.0 0.0 0.0 +""", +) + +entry( + index = 8, + label = "KislovT4 <=> KislovT5", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.25679e+11, 's^-1'), + n = 0.139, + Ea = (13.2335, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovT5 = KislovT4 3.80752E+12 0.267 27.8895 0.0 0.0 0.0 +""", +) + +entry( + index = 9, + label = "KislovT5 <=> indene + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.59718e+10, 's^-1'), + n = 0.889, + Ea = (20.8933, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/indene + H = KislovT5 118568332.7 1.554 7.8006 0.0 0.0 0.0 +""", +) + +entry( + index = 10, + label = "benzene + propargyl <=> KislovB1", + degeneracy = 1, + kinetics = Arrhenius( + A = (144.604, 'cm^3/(mol*s)'), + n = 2.951, + Ea = (14.0549, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB1 = benzene + propargyl 3.54302E+12 0.342 15.3527 0.0 0.0 0.0 +""", +) + +entry( + index = 11, + label = "benzene + propargyl <=> KislovB5", + degeneracy = 1, + kinetics = Arrhenius( + A = (312.311, 'cm^3/(mol*s)'), + n = 2.973, + Ea = (16.3956, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB5 = benzene + propargyl 6.83447E+12 0.322 19.1394 0.0 0.0 0.0 +""", +) + +entry( + index = 12, + label = "KislovB1 <=> KislovB2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.48547e+11, 's^-1'), + n = 0.0648, + Ea = (27.9414, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB2 = KislovB1 7.32698E+11 0.548 21.6048 0.0 0.0 0.0 +""", +) + +entry( + index = 13, + label = "KislovB5 <=> KislovB2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.56537e+11, 's^-1'), + n = 0.00935, + Ea = (28.5208, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB2 = KislovB5 7.08205E+11 0.534 20.8399 0.0 0.0 0.0 +""", +) + +entry( + index = 14, + label = "KislovB2 <=> KislovC3", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.52718e+10, 's^-1'), + n = 0.853, + Ea = (47.8482, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovC3 = KislovB2 76000062530 0.663 75.0119 0.0 0.0 0.0 +""", +) + +entry( + index = 15, + label = "KislovC3 <=> KislovT5", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.43776e+10, 's^-1'), + n = 0.625, + Ea = (38.3239, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovT5 = KislovC3 1.33718E+11 0.64 45.7951 0.0 0.0 0.0 +""", +) + +entry( + index = 16, + label = "KislovB2 <=> KislovB3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.23068e+11, 's^-1'), + n = 0.765, + Ea = (55.9411, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB3 = KislovB2 1.27451E+11 0.772 55.5603 0.0 0.0 0.0 +""", +) + +entry( + index = 17, + label = "KislovB3 <=> KislovB4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.67719e+10, 's^-1'), + n = 0.839, + Ea = (43.6379, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB4 = KislovB3 1.67626E+11 0.707 85.3162 0.0 0.0 0.0 +""", +) + +entry( + index = 18, + label = "KislovB4 <=> indene + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.59124e+10, 's^-1'), + n = 0.886, + Ea = (24.9749, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/indene + H = KislovB4 154082695.5 1.5 5.2149 0.0 0.0 0.0 +/commented out because triradical! +/KislovB2 = KislovB6 24624309919 0.964 61.1662 0.0 0.0 0.0 +/KislovB6 = KislovB2 6.18152E+11 0.361 30.0646 0.0 0.0 0.0 +/commented out because triradical! +/KislovB6 = KislovB4 3.66189E+12 0.12 1.4313 0.0 0.0 0.0 +/KislovB4 = KislovB6 2.92872E+11 0.618 73.9642 0.0 0.0 0.0 +""", +) + +entry( + index = 19, + label = "KislovB10 + H <=> KislovB12 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.5395e+07, 'cm^3/(mol*s)'), + n = 1.901, + Ea = (15.4181, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB12 + H2 = KislovB10 + H 84965.45151 2.378 5.602 0.0 0.0 0.0 +""", +) + +entry( + index = 20, + label = "KislovB12 <=> KislovB13", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.53352e+11, 's^-1'), + n = 0.102, + Ea = (13.0485, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB13 = KislovB12 5.2592E+12 0.445 44.9914 0.0 0.0 0.0 +""", +) + +entry( + index = 21, + label = "KislovB11 + H <=> KislovB14 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.72549e+07, 'cm^3/(mol*s)'), + n = 1.892, + Ea = (16.6195, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB14 + H2 = KislovB11 + H 111524.5472 2.365 5.9931 0.0 0.0 0.0 +""", +) + +entry( + index = 22, + label = "KislovB14 <=> KislovB13", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.43073e+11, 's^-1'), + n = 0.114, + Ea = (15.5791, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB13 = KislovB14 2.98613E+12 0.474 43.1633 0.0 0.0 0.0 +""", +) +