From 44cad6f3551a4cd5f928a53c718cced74f7b5697 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Thu, 1 Aug 2024 22:07:34 +0300 Subject: [PATCH] Added PDep rates on the N2H3 PES to the PNL --- .../primaryNitrogenLibrary/dictionary.txt | 12 + .../primaryNitrogenLibrary/reactions.py | 489 +++++++++++++++--- 2 files changed, 431 insertions(+), 70 deletions(-) diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt index 231f22bd35..fd0377c86b 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt +++ b/input/kinetics/libraries/primaryNitrogenLibrary/dictionary.txt @@ -51,6 +51,10 @@ N multiplicity 4 1 N u3 p1 c0 +N(D) +multiplicity 2 +1 N u1 p2 c0 + N2 1 N u0 p1 c0 {2,T} 2 N u0 p1 c0 {1,T} @@ -117,6 +121,14 @@ multiplicity 2 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} +NH3N +multiplicity 2 +1 N u0 p0 c+1 {2,S} {3,S} {4,S} {5,S} +2 N u1 p2 c-1 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + N2H4 1 N u0 p1 c0 {2,S} {3,S} {4,S} 2 N u0 p1 c0 {1,S} {5,S} {6,S} diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index 5ba2f5b85d..cdc3c88a76 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -22,7 +22,7 @@ Such instances are marked with the comment 'conformer-dup'. - Some excited species were combined with their ground state in this library (e.g.: NCN, CH2NCN). -This library consists of the following subsets: +This library contains the following subsets: * Thermal NO * Prompt NO * N2O Pathway @@ -66,7 +66,7 @@ [Goldsmith2019] X. Chen, M.E. Fuller, C.F. Goldsmith, Reaction Chemistry and Engineering, 2019, 4, 323-333, doi: 10.1039/C8RE00201K [Green2014] K. Prozument, Y.V. Suleimanov, B. Buesser, J.M. Oldham, W.H. Green, A.G. Suits, R.W. Field, J. Phys. Chem. Lett. 2014, 5(21), 3641-3648, doi: 10.1021/jz501758p [GrinbergDana2019] A. Grinberg Dana, K.B. Moore, A.W. Jasper, W.H. Green, J. Phys. Chem. A, 2019, 123(22), 4679-4692, doi: 10.1021/acs.jpca.9b02217 -[GrinbergDana2024] J.M. Velasco, K. Kaplan, M. Keslin, A. Grinberg Dana, internal computations for the NH3 modeling paper +[GrinbergDana2024] A. Grinberg Dana, K. Kaplan, M. Keslin, C. Cao, W.H. Green, "NH3-1", submitted [GRI] (RMG's GRI-Mech3.0-N library) GRI-Mech 3.0, http://www.me.berkeley.edu/gri_mech/ [Hanson1981] T.R. Roose, R.K. Hanson, C.H. Kruger, Symposium (International) on Combustion, 1981, 18(1), 853-862, doi: 10.1016/S0082-0784(81)80089-6 [Hanson1984a] M.Y. Louge, R.K. Hanson, Int. J. Chem. Kin., 1984, 16(3), 231-250, doi: 10.1002/kin.550160306 @@ -86,6 +86,7 @@ [Huynh2019] T.V.-T Mai, H.T. Nguyen, L.K. Huynh, Phys. Chem. Chem. Phys., 2019, 21, 23733, doi: 10.1039/c9cp04585f [Hwang2003] D. Hwang, A. M. Mebel, J. Phys. Chem. A, 2003, 107, 2865-2875, doi: 10.1021/jp0270349 [Kanno2020] N. Kanno, T. Kito, Int. K. Chem. Kin., 2020, 52(8), 548-555, doi: 10.1002/kin.21370 +[Keslin2024] M. Keslin, A. Grinberg Dana, "N2H3", submitted [Klemm1985] J.V. Michael, J.W. Sutherland, R.B. Klemm, Int. J. Chem. Kin., 1985, 17(3), 315-326, doi: 10.1002/kin.550170308 [Klemm1990] J.W. Sutherland, P.M. Patterson, R.B. Klemm, J. Phys. Chem., 1990, 94(6), 2471-2475, doi: 10.1021/j100369a049 [Klippenstein2000] J.A. Miller, S.J. Klippenstein, J. Phys. Chem. A, 2020, 104, 2061-2069, doi: 10.1021/jp992836y @@ -2975,42 +2976,6 @@ """, ) -entry( - index=158, - label="NH2 + NH <=> N2H2 + H", - degeneracy=1, - kinetics=ThirdBody( - arrheniusLow=Arrhenius(A=(4.26e+14, 'cm^6/(mol^2*s)'), n=-0.272, Ea=(-78, 'cal/mol'), - T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K'))), - shortDesc=u"""[Klippenstein2009a]""", - longDesc= -u""" -Part of the "Thermal de-NOx" mechanism -Table 3, p. 10245 -calculated at the (CCSD(T) and CAS+1+2+QC level -Also available from [Hanson1990a]: - kinetics = Arrhenius(A=(1.50e+15, 'cm^3/(mol*s)'), n=-0.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), -R11 in Table 1, p. 521, T range: 2200-2800 K, Shock Tube -""", -) - -entry( - index=159, - label="NH2 + NH <=> NH3 + N", - degeneracy=1, - kinetics=Arrhenius(A=(9.58e+03, 'cm^3/(mol*s)'), n=2.46, Ea=(107, 'cal/mol'), - T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), - shortDesc=u"""[Klippenstein2009a]""", - longDesc= -u""" -Part of the "Thermal de-NOx" mechanism -Table 3, p. 10245 -T range: 200-2500 K -calculated at the (CCSD(T) and CAS+1+2+QC level -Train! -""", -) - entry( index=160, label="NH2 + NH2 <=> N2H2 + H2", @@ -5349,22 +5314,6 @@ """, ) -entry( - index = 304, - label = 'N2H3 <=> N2H2 + H', - kinetics = Troe( - arrheniusHigh = Arrhenius(A=(1.275e+11, 's^-1'), n=0.819, Ea=(48065.2, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), - arrheniusLow = Arrhenius(A=(3.840e+40, 'cm^3/(mol*s)'), n=-6.880, Ea=(54463.0, 'cal/mol'), T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), - alpha=0.842, T1=(28, 'K'), T2=(7298, 'K'), T3=(80000, 'K'), - efficiencies={'[Ar]': 1.00, 'N#N': 2.00, 'CNN': 5.00}), - shortDesc = u"""[Dievart2020]""", - longDesc = -u""" -Table 9 -Calculated at the CCSD(T)/CSB//M06-2x-D3/aug-cc-pVTZ level of theory -""", -) - entry( index = 305, label = 'N2H3 + H <=> N2H2 + H2', @@ -5465,22 +5414,6 @@ """, ) -entry( - index = 312, - label = 'N2H2 + H <=> NNH + H2', # add our pdep, take DnC comment there - kinetics = Arrhenius(A=(4.82e+08, 'cm^3/(mol*s)'), n=1.76, Ea=(739, 'cal/mol'), T0=(1, 'K')), - shortDesc = u"""[Sarathy2020]""", - longDesc = -u""" -CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) -Direct H Abstraction route - -PDep route also available from [Dievart2020], Table 9, Calculated at the CCSD(T)/CSB//M06-2x-D3/aug-cc-pVTZ level of theory: - kinetics = Arrhenius(A=(3.886e+08, 'cm^3/(mol*s)'), n=1.732, Ea=(738.2, 'cal/mol'), - T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), -""", -) - entry( index = 313, label = 'N2H2 + CH3 <=> NNH + CH4', @@ -7226,3 +7159,419 @@ This is the upper bound for the rate coefficient """, ) + +entry( + index=434, + label="NH3N <=> N2H3", + kinetics=Chebyshev(coeffs=[ + [3.06871, 2.61915, -0.103719, -0.0299276], + [2.4807, 1.00163, 0.031824, 0.0156251], + [-0.426369, 0.173221, 0.00850579, -0.00450563], + [-0.413288, 0.000321805, 0.0200196, 0.00594595], + [-0.138161, 0.000490927, 0.00348058, 0.00214264], + [-0.0362839, -0.001124, -0.00123054, -0.000668605]], + kunits='s^-1', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=435, + label="NH3 + N(D) <=> N2H3", + kinetics=Chebyshev(coeffs=[ + [1.91043, 1.99748, -0.00175183, -0.00097106], + [5.29371, 0.00111178, 0.000772905, 0.000428268], + [-0.136643, 0.000769447, 0.000534776, 0.000296191], + [-0.0607542, 0.000255031, 0.000177301, 9.8246e-05], + [-0.0123257, -5.32424e-05, -3.68871e-05, -2.03232e-05], + [0.00857654, -0.000101222, -7.02771e-05, -3.88562e-05]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=436, + label="H2NN + H <=> N2H3", + kinetics=Chebyshev(coeffs=[ + [5.6017, 1.65515, -0.143313, -0.0393545], + [2.49481, 0.366464, 0.123887, 0.0233048], + [-0.204155, -0.0245627, 0.0229015, 0.0150622], + [-0.147303, 0.00934904, -0.00186854, 0.000815845], + [-0.0445049, -0.00887709, -0.0036334, -0.00114767], + [-0.00446508, -0.00628418, -0.00311657, -0.000981243]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=437, + label="NNH + H2 <=> N2H3", + kinetics=Chebyshev(coeffs=[ + [-23.0611, 1.86116, -0.0829835, -0.0360936], + [24.9303, 0.131578, 0.0737386, 0.028818], + [-0.209326, 0.0047585, 0.00870255, 0.00715728], + [-0.100412, 0.00694206, 0.00236968, 0.000432406], + [-0.0179703, -0.00638677, -0.00302867, -0.00100676], + [0.0057208, -0.00330204, -0.00228541, -0.00104966]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=438, + label="NH2 + NH <=> N2H3", + kinetics=Chebyshev(coeffs=[ + [10.9069, 1.95899, -0.0275561, -0.0144041], + [-1.33124, 0.0477536, 0.0318153, 0.0163773], + [-0.459677, -0.00434045, -0.00255655, -0.00100141], + [-0.173734, -0.00247347, -0.00172824, -0.000964066], + [-0.0568796, -0.000478918, -0.000355954, -0.000218216], + [-0.00999714, -7.92871e-05, -5.68307e-05, -3.31484e-05]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=435, + label="NH3 + N(D) <=> NH3N", + kinetics=Chebyshev(coeffs=[ + [3.27539, 1.99781, -0.0015254, -0.000845383], + [5.60678, 0.000887198, 0.000616613, 0.000341517], + [-0.0384492, 0.000697286, 0.000484563, 0.000268325], + [-0.0491044, 0.00025755, 0.000179057, 9.92245e-05], + [-0.00917689, -4.26085e-05, -2.9486e-05, -1.62144e-05], + [0.00675816, -9.42729e-05, -6.5442e-05, -3.61734e-05]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=435, + label="H2NN + H <=> NH3N", + kinetics=Chebyshev(coeffs=[ + [7.52612, 1.37623, -0.11558, -0.0187621], + [2.2061, 0.687236, 0.0625826, -0.00650519], + [-0.0878975, -0.0603722, 0.0467026, 0.018792], + [-0.168041, -0.0110308, 0.00808683, 0.00477344], + [-0.0602826, 0.00364109, -0.00482014, -0.000588335], + [-0.0101325, -0.00624978, -0.00414146, -0.000720616]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=435, + label="NNH + H2 <=> NH3N", + kinetics=Chebyshev(coeffs=[ + [-21.6106, 1.80828, -0.0762607, -0.0313566], + [25.1076, 0.215007, 0.056972, 0.0198699], + [-0.105391, -0.0490176, 0.0205366, 0.0109071], + [-0.141679, 0.0375872, -0.0018988, 0.000441184], + [-0.01501, -0.0155544, 0.000121753, -0.000621636], + [0.000695591, -0.00188173, -0.00308338, -0.00102264]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=438, + label="NH2 + NH <=> NH3N", + kinetics=Chebyshev(coeffs=[ + [7.19224, 1.38373, -0.182199, -0.0200376], + [0.184627, 0.613435, 0.145498, -0.000190149], + [-0.159879, 0.0324325, 0.0379227, 0.0139111], + [-0.10178, -0.016008, 0.00244113, 0.00474114], + [-0.0301897, -0.015186, -0.00468545, 0.000235293], + [-0.0010235, -0.00923504, -0.00410689, -0.000740674]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=438, + label="H2NN + H <=> NH3 + N(D)", + kinetics=Chebyshev(coeffs=[ + [-6.65629, -0.00215116, -0.00149566, -0.000828915], + [17.0054, 0.000926089, 0.00064366, 0.000356512], + [0.112827, 0.000696925, 0.000484336, 0.000268222], + [0.032568, 0.000245776, 0.000170887, 9.47114e-05], + [0.0129082, -5.04975e-05, -3.49702e-05, -1.9253e-05], + [0.00641172, -9.68676e-05, -6.72518e-05, -3.71818e-05]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=438, + label="NNH + H2 <=> NH3 + N(D)", + kinetics=Chebyshev(coeffs=[ + [-33.9887, -0.00214413, -0.00149077, -0.00082621], + [38.2371, 0.000931822, 0.000647647, 0.000358722], + [0.166688, 0.000696026, 0.000483716, 0.000267882], + [0.0772963, 0.000243313, 0.000169178, 9.37663e-05], + [0.0352279, -5.19479e-05, -3.59787e-05, -1.9812e-05], + [0.0160302, -9.72514e-05, -6.75198e-05, -3.73314e-05]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=438, + label="NH2 + NH <=> NH3 + N(D)", + kinetics=Chebyshev(coeffs=[ + [-7.26572, -0.00246272, -0.00171248, -0.000949261], + [15.3392, 0.00116225, 0.000808009, 0.000447732], + [0.0887184, 0.000769228, 0.000534651, 0.000296148], + [0.0424789, 0.000240545, 0.000167247, 9.26911e-05], + [0.0183107, -6.28406e-05, -4.35594e-05, -2.40199e-05], + [0.00742747, -0.000104248, -7.23872e-05, -4.00315e-05]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=159, + label="NH2 + NH <=> NH3 + N", + degeneracy=1, + kinetics=Arrhenius(A=(9.58e+03, 'cm^3/(mol*s)'), n=2.46, Ea=(107, 'cal/mol'), + T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2500, 'K')), + shortDesc=u"""[Klippenstein2009a]""", + longDesc= +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +calculated at the CCSD(T) and CAS+1+2+QC levels +Unlike the above reaction, NH2 + NH <=> NH3 + N(D), this is a direct H abstraction on the quartet surface. +See [Keslin2024] for rate comparison. +""", +) + +entry( + index=438, + label="NNH + H2 <=> H2NN + H", + kinetics=Chebyshev(coeffs=[ + [-19.9961, -0.0907395, -0.0573165, -0.026753], + [26.3258, 0.0875929, 0.0540348, 0.0240446], + [0.278697, 0.00928396, 0.00713309, 0.00444133], + [0.0963012, -0.001505, -0.00095983, -0.000412962], + [0.0376263, -0.00496945, -0.00306778, -0.00137162], + [0.0144855, -0.00243798, -0.00160067, -0.000798141]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=438, + label="NH2 + NH <=> H2NN + H", + kinetics=Chebyshev(coeffs=[ + [7.78747, -0.211412, -0.112419, -0.0387632], + [2.33037, 0.235535, 0.117222, 0.0348175], + [0.29474, -0.0114286, 0.00403608, 0.00764908], + [0.0844578, -0.0060679, -0.00496097, -0.00195064], + [0.0285232, -0.00778226, -0.00434041, -0.00176729], + [0.00832088, -0.00292052, -0.00192816, -0.000948896]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=438, + label="NH2 + NH <=> NNH + H2", + kinetics=Chebyshev(coeffs=[ + [6.60464, -0.103775, -0.0654903, -0.0306201], + [3.29741, 0.105098, 0.0647542, 0.0289165], + [0.246903, 0.00556976, 0.00528782, 0.003929], + [0.0864297, -0.00205813, -0.00157326, -0.000883658], + [0.0314795, -0.00549281, -0.0033399, -0.00146991], + [0.00892119, -0.00228308, -0.00152836, -0.00077977]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=438, + label="N2H3 <=> N2H2 + H", + kinetics=Chebyshev(coeffs=[ + [-5.86096, 0.8615, -0.142186, 0.0107327], + [13.9717, 0.817673, 0.0206287, -0.0275338], + [-0.592937, 0.222625, 0.0672396, -0.000893898], + [-0.295358, 0.0234241, 0.0246882, 0.00784605], + [-0.121969, -0.0157465, 0.000787666, 0.00321463], + [-0.0384373, -0.0142472, -0.00401293, -9.77209e-05]], + kunits='s^-1', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=438, + label="N2H2 + H <=> NH3 + N(D)", + kinetics=Chebyshev(coeffs=[ + [-14.8591, -0.00247301, -0.00171964, -0.000953222], + [23.3689, 0.00115549, 0.000803308, 0.000445125], + [0.192724, 0.000772185, 0.000536702, 0.000297279], + [0.0575206, 0.000245138, 0.000170437, 9.44564e-05], + [0.0208734, -6.03857e-05, -4.18521e-05, -2.30734e-05], + [0.00782428, -0.000103427, -7.18151e-05, -3.9713e-05]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=438, + label="H2NN + H <=> N2H2 + H", + kinetics=Chebyshev(coeffs=[ + [8.80152, -0.297647, -0.132336, -0.0384388], + [3.67281, 0.329771, 0.126131, 0.0279037], + [0.208453, -0.0242448, 0.0157659, 0.0132623], + [0.0171076, 0.00302182, -0.00449919, -0.000763099], + [0.00981681, -0.0104675, -0.00464549, -0.00175264], + [0.00506299, -0.00537284, -0.00307474, -0.00117139]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=438, + label="NNH + H2 <=> N2H2 + H", + duplicate=True, + kinetics=Chebyshev(coeffs=[ + [-19.7105, -0.123663, -0.0755565, -0.0337561], + [26.0492, 0.122186, 0.0714479, 0.0295809], + [0.196854, 0.00547262, 0.00733101, 0.00589149], + [0.0610568, 0.00253132, 0.000424635, -0.000268969], + [0.0327658, -0.00663858, -0.00359601, -0.0013932], + [0.0137962, -0.00312946, -0.00213897, -0.0010409]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +) + +entry( + index=312, + label='N2H2 + H <=> NNH + H2', + duplicate=True, + kinetics=Arrhenius(A=(4.82e+08, 'cm^3/(mol*s)'), n=1.76, Ea=(739, 'cal/mol'), T0=(1, 'K')), + shortDesc=u"""[Sarathy2020]""", + longDesc= + u""" + CCSD(T)/cc-pVTZ and cc-pVQZ // M062X/6-311++G(d,p) + Direct H Abstraction route + """, +) + +entry( + index=438, + label="NH2 + NH <=> N2H2 + H", + duplicate=True, + kinetics=Chebyshev(coeffs=[ + [13.8542, -0.0389944, -0.026215, -0.0137161], + [-0.185937, 0.0467118, 0.0311642, 0.0160826], + [-0.0308853, -0.00508843, -0.00308108, -0.00129587], + [-0.0106052, -0.00258638, -0.00181438, -0.00101879], + [-0.00303123, -0.000409202, -0.000308368, -0.000192685], + [-0.000325178, -9.19343e-06, -7.65236e-06, -5.49003e-06]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + Part of the "Thermal de-NOx" mechanism + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + Also available from [Klippenstein2009a] Table 3, p. 10245 at the (CCSD(T) and CAS+1+2+QC levels + Also available from [Hanson1990a]: + kinetics = Arrhenius(A=(1.50e+15, 'cm^3/(mol*s)'), n=-0.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), + R11 in Table 1, p. 521, T range: 2200-2800 K, Shock Tube + """, +) + +entry( + index=438, + label="N2H2 + H <=> NH3N", + duplicate=True, + kinetics=Chebyshev(coeffs=[ + [1.54502, 0.795238, -0.101641, -0.0261534], + [6.84341, 1.04829, 0.0354356, 0.0121237], + [-0.0276362, 0.127494, 0.0280065, 0.000937967], + [-0.200424, -0.0122187, 0.020149, 0.00681349], + [-0.0585531, -0.00582004, 0.00128175, 0.000758191], + [-0.020421, -0.0070095, -0.00150373, -0.000462353]], + kunits='cm^3/(mol*s)', Tmin=(300, 'K'), Tmax=(3000, 'K'), Pmin=(0.01, 'bar'), Pmax=(100, 'bar')), + shortDesc=u"""[Keslin2024]""", + longDesc= + u""" + MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ + """, +)