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The CH 3 +NO rate coefficient at high temperatures: Theoretical analysis and comparison with experiment
Author(s) -
Miller James A.,
Melius Carl F.,
Glarborg Peter
Publication year - 1998
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(1998)30:3<223::aid-kin8>3.0.co;2-u
Subject(s) - chemistry , shock tube , thermodynamics , atmospheric temperature range , range (aeronautics) , statistical analysis , analytical chemistry (journal) , shock wave , statistics , organic chemistry , physics , aerospace engineering , mathematics , engineering
Using stationary‐point information from a BAC‐MP4 potential‐energy surface and statistical‐dynamical methods, we have calculated the total rate coefficient for the two‐channel reaction, CH 3 +NO→HCN+H 2 O (R1) →H 2 CN+OH, (R2) in the temperature range 1000 K≥ T ≥2500 K. The result obtained, k T =3.0×10 −1 T 3.52 exp(−3950/RT) cm 3 /mole s, is in excellent agreement with recent shock‐tube measurements of k T by Braun–Unkhoff, et al. and Hennig and Wagner. Qualitative considerations suggest that the radical channel (R2) is dominant in this temperature range. The analysis and the results are discussed in some detail. © 1998 John Wiley & Sons, Inc. Int J Chem Kinet 30: 223–228, 1998.