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Computational Study on Reaction Mechanisms and Kinetics of RNCN (R = H, F, Cl, Br, CH 3 ) Radicals with NO

✍ Scribed by Chen, Hui-Lung; Wu, Sheng-ke; Lu, Yu-Huan

Book ID: 124163825
Publisher: American Chemical Society
Year: 2012
Tongue: English
Weight: 931 KB
Volume: 116
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp3000224

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## Abstract By means of the dual‐level direct dynamics method, the mechanisms of the reactions, CH~3~CF~2~Cl + OH → products (R1) and CH~3~CFCl~2~ + OH → products (R2), are studied over a wide temperature range 200–2000 K. The optimized geometries and frequencies of the stationary points are calcul