diff --git a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py index def36223d7..af407554f6 100644 --- a/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py +++ b/input/kinetics/libraries/primaryNitrogenLibrary/reactions.py @@ -86,7 +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 +[Keslin2024] M. Keslin, K. Kaplan, A. Grinberg Dana, "Pressure-Dependent Kinetic Analysis of the N2H3 Potential Energy Surface", 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 @@ -7171,416 +7171,296 @@ entry( index=429, - 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]""", + 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""" - MRCI-F12+Q/aug-cc-pVTZ-F12//B2PLYPD3/aug-cc-pVTZ - """, +u""" +Part of the "Thermal de-NOx" mechanism +Table 3, p. 10245 +calculated at the CCSD(T) and CAS+1+2+QC levels +This is a direct H abstraction on the quartet surface. +""", ) entry( index=430, - label="NH3 + N(D) <=> N2H3", + label="NH3N <=> 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')), + [1.62192, 2.98761, -0.0172178, -0.020185], + [2.04996, 1.14874, 0.059362, 0.0133383], + [-0.156068, 0.0165013, -0.0612242, -0.00285614], + [-0.221207, -0.143405, -0.00936491, 0.0116625], + [-0.111577, -0.0462472, 0.0248585, 0.00304618], + [-0.0443562, 0.0134884, 0.0114411, -0.00601922]], + 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 + CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ """, ) entry( index=431, - label="H2NN(S) + H <=> N2H3", + label="N2H3 <=> N2H2 + H", 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')), + [-6.40114, 0.924384, -0.148344, 0.00833621], + [14.5099, 0.809594, 0.0374586, -0.0271928], + [-0.620903, 0.192692, 0.0680562, 0.00277832], + [-0.312241, 0.0135261, 0.0200691, 0.00804536], + [-0.133503, -0.0148586, -0.000903153, 0.00233355], + [-0.0440289, -0.012249, -0.00402369, -0.000514046]], + 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 + CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ + N2H2 here considers both the cis and trans isomers """, ) entry( index=432, - label="NNH + H2 <=> N2H3", + label="NH3N <=> N2H2 + H", 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')), + [4.54682, 1.14285, -0.0126825, -0.0172752], + [3.52603, 1.07971, 0.0393646, 0.010824], + [0.27837, -0.111085, -0.0545489, 0.00264344], + [-0.0877328, -0.147749, 0.0140719, 0.0103309], + [-0.0843852, -0.000280442, 0.0248168, -0.00447549], + [-0.0351658, 0.0360075, -0.00406787, -0.00700382]], + 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 + CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ + N2H2 here considers both the cis and trans isomers """, ) entry( index=433, - label="NH2 + NH <=> N2H3", + label="H2NN(S) + H <=> 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]], + [9.88754, 1.96327, -0.0247589, -0.0130164], + [-1.25338, 0.0440103, 0.0294474, 0.0152762], + [-0.485991, -0.00550151, -0.00339791, -0.0014976], + [-0.189775, -0.0019198, -0.00137436, -0.000796358], + [-0.0630576, -0.000352799, -0.000258877, -0.000156026], + [-0.0113548, -6.66626e-05, -4.62106e-05, -2.55265e-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 + CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ """, ) entry( index=434, - label="NH3 + N(D) <=> NH3N", + label="NNH + H2 <=> N2H3", 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]], + [-19.4481, 1.81065, -0.064276, -0.0253039], + [21.5942, 0.261294, 0.0723572, 0.0254092], + [0.00869831, -0.0911938, -0.00688808, 0.000544172], + [-0.146515, 0.0181683, -0.00270294, -0.0008349], + [-0.045904, 0.0027117, 0.000845518, -0.00032746], + [0.00161647, -0.0045192, -0.000728323, -0.000335874]], 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 + CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ """, ) entry( index=435, - label="H2NN(S) + H <=> NH3N", + label="NH2 + NH <=> N2H3", 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]], + [10.6745, 1.97355, -0.0179894, -0.00960556], + [-1.3789, 0.0319983, 0.0216463, 0.0114501], + [-0.463132, -0.00449203, -0.00288817, -0.00138758], + [-0.18362, -0.00113649, -0.000819454, -0.000480313], + [-0.0668175, -0.00016533, -0.00012078, -7.23456e-05], + [-0.0172416, -4.9409e-05, -3.3737e-05, -1.81469e-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 + CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ """, ) entry( index=436, - label="NNH + H2 <=> NH3N", + label="H2NN(S) + H <=> 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]], + [7.9497, 1.9315, -0.0411005, -0.017793], + [1.52556, 0.0759738, 0.0429359, 0.0163813], + [-0.0566916, -0.0114325, -0.00353221, 0.00117557], + [-0.134646, 0.00557808, 0.00256284, 0.000536153], + [-0.0322658, -0.00178426, -0.00103801, -0.000438409], + [0.00146998, -0.00181826, -0.00113979, -0.000534662]], 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 + CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ """, ) entry( index=437, - label="NH2 + NH <=> NH3N", + label="NNH + H2 <=> 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]], + [-15.387, 1.30288, -0.0651815, -0.0181831], + [19.9507, 0.690306, 0.0280544, 0.00353905], + [-0.244091, 0.0247959, 0.0284702, 0.0105142], + [-0.12177, -0.00866051, 0.00756685, 0.00291541], + [-0.0301782, -0.0113845, -0.000934858, -0.000108323], + [0.00228621, -0.00838968, -0.00229164, -0.000628152]], 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 + CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ """, ) entry( index=438, - label="H2NN(S) + H <=> NH3 + N(D)", + label="NH2 + NH <=> NH3N", 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]], + [5.58313, 1.94247, -0.0383894, -0.0198309], + [0.984771, 0.0633005, 0.0418174, 0.0212134], + [0.029173, -0.00524497, -0.0030291, -0.00113123], + [-0.0607623, 0.000291091, 0.000137828, 2.02387e-05], + [-0.0107817, -0.00122639, -0.000828666, -0.000437372], + [0.00742192, -0.00109776, -0.00073777, -0.000385944]], 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 + CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ """, ) entry( index=439, - label="NNH + H2 <=> NH3 + N(D)", + label="H2NN(S) + H <=> N2H2 + H", 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]], + [12.9738, -0.0348987, -0.023535, -0.0123819], + [0.0217424, 0.0430664, 0.0288499, 0.0149983], + [0.00967646, -0.00629027, -0.00395138, -0.00180868], + [0.0182197, -0.00208759, -0.00149626, -0.000868728], + [0.0170461, -0.000279099, -0.000208491, -0.000128907], + [0.0140615, 2.83061e-05, 1.99858e-05, 1.13116e-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 + CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ + N2H2 here considers both the cis and trans isomers """, ) entry( index=440, - label="NH2 + NH <=> NH3 + N(D)", + label="NNH + H2 <=> N2H2 + H", 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=441, - 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= + [-16.1853, -0.14093, -0.0565389, -0.0230449], + [22.9565, 0.196506, 0.0673816, 0.0248334], + [0.404644, -0.0722044, -0.0103491, -0.000799933], + [0.0224619, 0.0197784, -0.0008936, -0.00085877], + [0.0254218, -0.00200337, 0.000655887, -0.00024798], + [0.0181684, -0.00330009, -0.00116873, -0.000353282]], +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 -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. +CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ +N2H2 here considers both the cis and trans isomers """, ) entry( - index=442, - label="NNH + H2 <=> H2NN(S) + 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=443, - label="NH2 + NH <=> H2NN(S) + 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=444, - 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=445, - 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=446, - 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=447, - label="H2NN(S) + H <=> N2H2 + H", + index=441, + label="NH2 + NH <=> 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]], + [13.8621, -0.0251585, -0.0171172, -0.0091455], + [-0.196208, 0.0312081, 0.0211301, 0.011194], + [-0.0307094, -0.00489202, -0.00317176, -0.00154965], + [-0.00985134, -0.00118606, -0.000856072, -0.000502599], + [-0.00326857, -0.000132028, -9.75936e-05, -5.94732e-05], + [-8.726e-06, -1.4787e-05, -9.5427e-06, -4.62632e-06]], 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 + CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ + N2H2 here considers both the cis and trans isomers + Part of the "Thermal de-NOx" mechanism + 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=448, - label="NNH + H2 <=> N2H2 + H", - duplicate=True, + index=442, + label="NNH + H2 <=> H2NN(S) + H", 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]], + [-16.2053, -0.0405214, -0.0265622, -0.0133263], + [23.3627, 0.0415945, 0.0266499, 0.0128245], + [0.268759, -0.000768624, 0.000271828, 0.000812201], + [0.0676891, 0.00145817, 0.00076762, 0.000232901], + [0.0345808, -0.00194565, -0.00124478, -0.000601945], + [0.0144115, -0.00110931, -0.000757264, -0.000404883]], 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 + CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ """, ) entry( - index=449, - 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=450, - label="NH2 + NH <=> N2H2 + H", - duplicate=True, + index=443, + label="NH2 + NH <=> H2NN(S) + H", 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]], + [10.113, -0.0215131, -0.0146657, -0.00786229], + [0.299579, 0.0275924, 0.0187323, 0.00997044], + [0.160776, -0.00553739, -0.00365197, -0.00184416], + [0.070705, -0.00096409, -0.000705731, -0.000423019], + [0.0310207, 3.57075e-05, 2.07511e-05, 7.68633e-06], + [0.0138613, 5.45962e-05, 3.92167e-05, 2.28773e-05]], 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 + CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ """, ) entry( - index=451, - label="N2H2 + H <=> NH3N", - duplicate=True, + index=444, + label="NH2 + NH <=> NNH + H2", 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]], + [8.44673, -0.0442893, -0.0298853, -0.0157439], + [1.75624, 0.0497843, 0.0333517, 0.0173474], + [0.326849, -0.00458896, -0.0028004, -0.00120305], + [0.0786275, -8.12092e-05, -0.000116567, -0.000117531], + [0.0281961, -0.00123203, -0.000829836, -0.000435818], + [0.00876269, -0.000729313, -0.000496902, -0.000266152]], 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 + CCSDT(Q)/aug-cc-pVTZ//B2PLYPD3/aug-cc-pVTZ """, )