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Prompt NO: Theoretical prediction of the high‐temperature rate coefficient for CH + N 2 → HCN + N
Author(s) -
Miller James A.,
Walch Stephen P.
Publication year - 1997
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/(sici)1097-4601(1997)29:4<253::aid-kin3>3.0.co;2-t
Subject(s) - chemistry , thermodynamics , atmospheric temperature range , range (aeronautics) , temperature coefficient , reaction rate , potential energy surface , activation energy , thermal , computational chemistry , organic chemistry , quantum mechanics , molecule , physics , materials science , composite material , catalysis
With potential‐energy‐surface parameters provided by Walch's calculations of the reaction path, we have calculated the thermal rate coefficient for the reaction, $$CN+N_2 \longleftrightarrow HCN + N.\eqno(R1)$$ The theory employed assumes that the change in the reaction of the electron spin has little or no effect on the rate coefficient. The resulting expression for k 1 , $$k_1 = 3.68\times 10^7\,T^{1.42}\,\exp(-20723/RT)\,cm^3/\hbox{mole-sec.,}$$ in the temperature range, 1000 K ≤ T ≤ 4000 K, is in remarkably good agreement with the limited amount of experimental data available, suggesting that the assumption is valid. The origins of the “prompt‐NO” phenomenon, our analysis of reaction (RI), and comparison of the results with experiment are all discussed in detail. © 1997 John Wiley & Sons, Inc. Int J Chem Kinet 29: 253–259, 1997.