Study on Anharmonic Effect of the Unimolecular Reaction of CH2(D2)FO

被引：0
|
作者：
Zhong, Jingjun [1 ]
Li, Qian [1 ]
Luo, Ji [1 ]
Xia, Wenwen [1 ]
Yao, Li [1 ]
Lin, S. H. [2 ]
机构：
[1] Dalian Maritime Univ, Dalian 116026, Peoples R China
[2] Natl Chiao Tung Univ, Dept Appl Chem, Hsinchu 10764, Taiwan
来源：
BULLETIN OF THE KOREAN CHEMICAL SOCIETY | 2014年 / 35卷 / 12期
基金：
中国国家自然科学基金;
关键词：
RRKM theory; Rate constant; Anharmonic effect; Isotope effect; Unimolecular reaction; DENSITY-OF-STATES; RATE CONSTANTS; STATISTICAL COMPLEXIONS; CENTER-DOT; AB-INITIO; DISSOCIATION; HYDROFLUOROCARBONS; DECOMPOSITION; OSCILLATORS; COMPUTATION;
D O I：
10.5012/bkcs.2014.35.12.3559
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Study on the unimolecular reaction for CH2FO and CD2FO is carried out. The structures, energy barriers and zero point energy of the three channels in the title unimolecular reactions are computed with the MP2/6-311++G(3df, 3pd) method. RRKM theory is used to calculate the rate constants of canonical case at temperature range of 500-5000 K and microcanonical system at total energy of 19.05-71.68 kcal/mol. The results indicate that the anharmonic effect and isotope effect are very small for the three channels, and the anharmonic rate constants, around 10(9)-10(11) s(-1), are close to the experimental prediction reasonably.
引用
收藏
页码：3559 / 3566
页数：8
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