Merge pull request #620 from ReactionMechanismGenerator/nh3

NH3 thermo and kinetic data additions

input/forbiddenStructures.py

@@ -64,6 +64,41 @@
 """,
 )
 
+entry(
+    label = "NNOH",
+    molecule =
+"""
+multiplicity 2
+1 O u0 p2 c0 {2,S} {4,S}
+2 N u0 p1 c0 {1,S} {3,D}
+3 N u1 p1 c0 {2,D}
+4 H u0 p0 c0 {1,S}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+See https://doi.org/10.1002/cphc.202200373 for a discussion of the NNOH radical.
+""",
+)
+
+entry(
+    label = "NNOOH",
+    molecule =
+"""
+multiplicity 2
+1 N u1 p1 c0 {2,D}
+2 N u0 p1 c0 {1,D} {3,S}
+3 O u0 p2 c0 {2,S} {4,S}
+4 O u0 p2 c0 {3,S} {5,S}
+5 H u0 p0 c0 {4,S}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+See https://doi.org/10.1002/cphc.202200373 for a discussion of the NNOOH radical.
+""",
+)
+
 entry(
     label = "Carbene_D_triplet",
     group =
@@ -492,7 +527,6 @@
 """,
 )
 
-
 entry(
     label = "O2X2",
     species =

input/kinetics/libraries/HydrazinePDep/reactions.py

@@ -139,11 +139,11 @@
     index = 7,
     label = "N2H3 + NH2 <=> N2H2 + NH3",
     duplicate = True,
-    kinetics = Arrhenius(A=(9.2e+05, 'cm^3/(mol*s)'), n=1.94, Ea=(-1.152, 'kcal/mol'), T0=(1, 'K')),
+    kinetics = Arrhenius(A=(6.08e-01, 'cm^3/(mol*s)'), n=3.57, Ea=(1194, 'cal/mol'), T0=(1, 'K')),
     longDesc =
 u"""
-Taken from the Nitrogen_Dean_and_Bozzelli library
-The same rate appears in the NOx2018 library
+Taken from https://doi.org/10.1021/acs.jpca.0c03144
+Also available from D&B (the same rate appears in the NOx2018 library)
 D&B estimated this rate of the direct hydrogen transfer reaction (not including the well-skipping rate)
 """,
 )