f! PNL

input/kinetics/libraries/primaryNitrogenLibrary/reactions.py

@@ -1652,23 +1652,6 @@
 """,
 )
 
-entry(
-    index = 83,
-    label = "N + NH <=> N + N + H",
-    degeneracy = 1,
-    kinetics = Arrhenius(A=(7.75e+14, 'cm^3/(mol*s)'), n=-0.20, Ea=(54159, 'cal/mol'), T0=(1, 'K')),
-    shortDesc = u"""[Varandas2005]""",
-    longDesc =
-u"""
-Part of the "NNH Pathway"
-reaction 1 in [Varandas2005]
-Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC
-method to account for excitations higher than singles and doubles and the incompleteness of the one-electron basis set.
-The fragmentation channel (N + NH <=> N + N + H) opens up at ~3000 K, and even at very high T (25000 K) its rate is
-an order of magnitude lower than N + NH <=> N2 + H. Although probably insignificant, it is brought here for completeness.
-""",
-)
-
 entry(
     index = 84,
     label = "NH2 + OH <=> NH(S) + H2O",
@@ -1838,13 +1821,15 @@
 )
 
 entry(
-    index = 93,
-    label = "NH <=> N + H",
-    degeneracy = 1,
-    kinetics = ThirdBody(
-        arrheniusLow = Arrhenius(A=(2.65e+14, 'cm^3/(mol*s)'), n=0, Ea=(75500, 'cal/mol'), T0 = (1, 'K'), Tmin=(3140, 'K'), Tmax=(3320, 'K'))),
-    shortDesc = u"""[Hanson1989]""",
-    longDesc =
+    index=93,
+    label="NH <=> N + H",
+    degeneracy=1,
+    kinetics=ThirdBody(
+        arrheniusLow=Arrhenius(A=(2.65e+14, 'cm^3/(mol*s)'), n=0, Ea=(75500, 'cal/mol'),
+                               T0=(1, 'K'), Tmin=(3140, 'K'), Tmax=(3320, 'K')),
+        efficiencies={'[N]': 0}),
+    shortDesc=u"""[Hanson1989]""",
+    longDesc=
 u"""
 Part of the "NHx" subset
 T range: 3140-3320 K
@@ -1854,6 +1839,23 @@
 """,
 )
 
+entry(
+    index=83,
+    label="N + NH <=> N + N + H",
+    degeneracy=1,
+    kinetics=Arrhenius(A=(7.75e+14, 'cm^3/(mol*s)'), n=-0.20, Ea=(54159, 'cal/mol'), T0=(1, 'K')),
+    shortDesc=u"""[Varandas2005]""",
+    longDesc=
+u"""
+Part of the "NNH Pathway"
+reaction 1 in [Varandas2005]
+Fits to a total of 972 MRCI energies (based on the aug-cc-pVQZ basis set of Dunning27), scaled by the DMBE-SEC
+method to account for excitations higher than singles and doubles and the incompleteness of the one-electron basis set.
+The fragmentation channel (N + NH <=> N + N + H) opens up at ~3000 K, and even at very high T (25000 K) its rate is
+an order of magnitude lower than N + NH <=> N2 + H. Although probably insignificant, it is brought here for completeness.
+""",
+)
+
 entry(
     index = 94,
     label = "N2H4 + NO <=> N2H3 + HNO",
@@ -4888,8 +4890,14 @@
 entry(
     index = 274,
     label = 'NH2 + HO2 <=> NH3 + O2',
-    kinetics = Arrhenius (A=(6.04e+18, 'cm^3/(mol*s)'), n=-1.91, Ea=(608, 'cal/mol'),
-                          T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+    kinetics=MultiArrhenius(
+        arrhenius=[
+            Arrhenius(A=(6.04e+18, 'cm^3/(mol*s)'), n=-1.91, Ea=(306, 'cal/mol'),
+                      T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')),
+            Arrhenius(A=(5.91e7, 'cm^3/(mol*s)'), n=1.59, Ea=(1373, 'cal/mol'),
+                      T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K')),
+        ],
+    ),
     shortDesc = u"""[Klippenstein2022]""",
     longDesc =
 u"""