✦ LIBER ✦

Direct Ab Initio Dynamics Study on the Reaction of CH3CHF2 (HFC-152a) with the Cl Atom

✍ Scribed by Hao Sun; Hongqing He; Jingyao Liu; Zesheng Li; Xiumei Pan; Rongshun Wang

Publisher: John Wiley and Sons
Year: 2008
Tongue: English
Weight: 226 KB
Volume: 9
Category: Article
ISSN: 1439-4235
DOI: 10.1002/cphc.200700590

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✦ Synopsis

Abstract

A direct ab initio dynamics method is used to investigate the hydrogen‐abstraction reaction CH~3~CHF~2~+Cl. One transition state is located for α‐H abstraction, and two are identified for β‐H abstraction. The potential‐energy surface (PES) is obtained at the G3(MP2)//MP2/6‐311G(d, p) level. Furthermore, the rate constants of the three channels are evaluated by using canonical variational transition‐state theory (CVT) with small‐curvature tunneling (SCT) contributions over a wide temperature range of 200–2500 K. The dynamic calculations show that the reaction proceeds mainly by α‐H abstraction over the whole temperature range. The calculated rate constants and branching ratios are both in good agreement with the available experimental values.

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