Reaction mechanism between ClONO2 and Cl (2P3/2)

被引：0
作者：
Sun, RA [1 ]
Tao, ZL
Sun, YB
Jin, F
Han, KL
机构：
[1] Liaoning Normal Univ, Dept Chem, Dalian 116029, Peoples R China
[2] Jilin Univ, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China
[3] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
来源：
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE | 2002年 / 23卷 / 10期
关键词：
ClONO2; density functional theory; reaction mechanism; transition state;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The reaction mechanism of reaction ClONO2 + Cl ((2)p(3/2)) -->Cl-2 + NO3 (a) and the reaction ClONO2 + Cl(P-2(3/2))-->ClO + ClONO (cis) (b) and the reaction ClONO2 +Cl(P-2(3/2))-->ClOCI+NO2 has been studied with Gaussian 98, B3LYP/6-31G(*) method. The transition states of various possible reaction pathways are obtained and are verified by internal reaction coordinate (IRC) analysis. The results show that the activation energy of reactions (a), (b) and (c) are 4. 5, 57. 6 and 37. 3 kj . mol(-1), respectively. In comparison with the reactions (b) and (c), reaction (a) is the main reaction because of this activation energy.
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页码：1903 / 1906
页数：4
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