Theoretical studies on the reactions OH + CH3COCCl2 X (X = F, Cl, Br)

被引：1
|
作者：
Zhang, Hui [1 ]
Zhang, Gui-ling [1 ]
Liu, Jing-yao [2 ]
Liu, Cheng-yang [1 ]
Liu, Bo [1 ]
Li, Ze-sheng [2 ]
机构：
[1] Harbin Univ Sci & Technol, Coll Chem & Environm Engn, Harbin 150080, Peoples R China
[2] Jilin Univ, State Key Lab Theoret & Computat Chem, Inst Theoret Chem, Changchun 130023, Peoples R China
来源：
THEORETICAL CHEMISTRY ACCOUNTS | 2009年 / 122卷 / 1-2期
基金：
中国国家自然科学基金;
关键词：
LOWER STRATOSPHERE; UPPER TROPOSPHERE; ACETONE; RATES;
D O I：
10.1007/s00214-008-0490-z
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：
Theoretical investigations are carried out on the title reactions by means of the direct dynamics method. The optimized geometries, frequencies and minimum energy path are obtained at the MP2/6-31 + G(d,p) level, and energetic information is further refined at the MC-QCISD (single-point) level. The rate constants for both reactions are calculated by the improved canonical variational transition state theory with the small-curvature tunneling correction in a wide temperature range 200-3,000 K. The theoretical rate constant is in good agreement with the available experimental data. Furthermore, the effects of different halogen substitution on the rate constants are also discussed.
引用
收藏
页码：107 / 114
页数：8
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