diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt index 7ddfb95ae5..4e87baa838 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt +++ b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt @@ -60,6 +60,11 @@ multiplicity 3 1 N u2 p1 c0 {2,S} 2 H u0 p0 c0 {1,S} +NH(S) +multiplicity 1 +1 N u0 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + NH2 multiplicity 2 1 N u1 p1 c0 {2,S} {3,S} diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 1d8edd438b..39603d937f 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -142,6 +142,7 @@ [Staton2019] T.L. Nguyen, J.F. Staton, IJCK 2019, doi: 10.1002/kin.21255 [Troe1975] K. Glanzer, J. Troe, Berichte der Bunsengesellschaft fur physikalische Chemie, 1975, 79(5), 465-469, doi: 10.1002/bbpc.19750790514 [Troe1998] D. Fulle, H.F. Hamann, H. Hippler, J. Troe, J. Chem. Phys., 1998, 108, 5391-5397, doi: 10.1063/1.475971 +[Vahedpour2018] M. Vahedpour, H. Douroudgari, S. Afshar, S. Asgharzade, Chem. Phys. 2018, 507, 51-69, doi: 10.1016/j.chemphys.2018.03.022 [Varandas2005] P.J.S.B. Caridade, S.P.J. Rodrigues, F. Sousa, A.J.C. Varandas, J. Phys. Chem. A ,2005, 109, 2356-2363, doi: 10.1021/jp045102g [Wang1982] O.I. Smith, S. Tseregounis, S-N. Wang, Int. J. Chem. Kin., 1982, 14(6), 679-697, doi: 10.1002/kin.550140610 [Yamaguchi1999] Y. Yamaguchi, Y. Teng, S. Shimomura, K. Tabata, E. Suzuki, J. Phys. Chem. A, 1999, 103(41), 8272-8278, doi: 10.1021/jp990985a @@ -1442,34 +1443,32 @@ """, ) -# entry( -# index = 71, -# label = "N2O + H <=> NNOH", -# degeneracy = 1, -# kinetics = Arrhenius(A=(1.0e+0, 'cm^3/(mol*s)'), n=0, Ea=(1000, 'kcal/mol'), T0=(1, 'K')), -# elementary_high_p = True, -# shortDesc = u"""NPS""", -# longDesc = -# u""" -# -# -# The NNOH species does not exist, see A.M. Mebel, C.C. Hsu, M.C. Lin, K. Morokuma, J. Chem. Phys. 103, 5640-5649, 1995, -# DOI: 10.1063/1.470546 -# -# However, a rate was given later by D&B: -# See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163: -# Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(18403, 'cal/mol'), T0=(1, 'K') -# -# We could not optimize NNH at neither of wb97xd/Def2TZVP, CBS-QB3, M062X/Def2TZVP. -# -# NNOH -# 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 H u0 p0 c0 {3,S} -# """, -# ) +entry( + index = 71, + label = "N2O + H <=> NNOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.0e+0, 'cm^3/(mol*s)'), n=0, Ea=(1000, 'kcal/mol'), T0=(1, 'K')), + elementary_high_p = True, + shortDesc = u"""NPS""", + longDesc = +u""" +The NNOH species does not exist +see A.M. Mebel, C.C. Hsu, M.C. Lin, K. Morokuma, J. Chem. Phys. 103, 5640-5649, 1995, DOI: 10.1063/1.470546 + +However, a rate was given later by D&B: +See [DeanBozz2000] 2.6.3, p. 158, and Table 2.6 on p. 163: + Arrhenius(A=(1.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(18403, 'cal/mol'), T0=(1, 'K') + +We could not optimize NNOH at neither of wb97xd/Def2TZVP, CBS-QB3, M062X/Def2TZVP. + +NNOH +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 H u0 p0 c0 {3,S} +""", +) entry( index = 72, @@ -1658,6 +1657,21 @@ """, ) +entry( + index = 84, + label = "NH2 + OH <=> NH(S) + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(6.54e+09, 'cm^3/(mol*s)'), n=2.145, Ea=(1055.07, 'cal/mol'), T0=(1, 'K'), + Tmin=(300, 'K'), Tmax=(2500, 'K')), + shortDesc = u"""[Vahedpour2018]""", + longDesc = +u""" +CSD(T)/6-311++G(3df, 3pd) +R2, Table 6 +A rate is available from D&B, but it violates the collision limit. +""", +) + entry( index = 85, label = "NNH + O2 <=> N2 + HO2",