Theoretical studies on energetics and mechanisms of the decomposition of CF3OH

被引：23

作者：

Long, Bo ^{[1
]}

Tan, Xing-feng ^{[2
]}

Ren, Da-sen ^{[1
]}

Zhang, Wei-jun ^{[3
]}

机构：

[1] Guizhou Univ Nationalities, Sch Phys & Informat Sci, Guiyang 550025, Peoples R China

[2] Chongqing Univ Posts & Telecommun, Coll Photoelect, Chongqing 400065, Peoples R China

[3] Chinese Acad Sci, Lab Environm Spect, Anhui Inst Opt & Fine Mech, Hefei 230031, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2010年 / 492卷 / 4-6期

关键词：

TRANSITION-STATE THEORY; ATMOSPHERIC CHEMISTRY; RADICALS; TRIFLUOROMETHANOL; DEGRADATION; KINETICS; WATER; H2O;

D O I：

10.1016/j.cplett.2010.04.052

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The ab initio methods are employed to study the decomposition of CF3OH by the HO2, HO2 and water, and, HO2 and HF. The five pre-reactive complexes are found, whose stabilities are computed to be -4.4 to -11.7 kcal/mol at the CCSD(T)//B3LYP/6-311G(d,p) level. The investigation shows that the activated barrier for the unimolecular decomposition of CF3OH is reduced from 45.7 to -0.1 kcal/mol for the cleavage with the HO2 and H2O involved. The calculated kinetics shows that the reaction via TS2 is preferable in the atmosphere. Crown Copyright (C) 2010 Published by Elsevier B.V. All rights reserved.

引用

页码：214 / 219

页数：6

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