Theoretical study on reaction mechanism of the CS radical with oxygen

被引：0

作者：

Bai, HT ^{[1
]}

Huang, XR ^{[1
]}

Yu, JK ^{[1
]}

Sun, JZ ^{[1
]}

机构：

[1] Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130023, Peoples R China

来源：

ACTA CHIMICA SINICA | 2003年 / 61卷 / 11期

关键词：

ab initio; DFT; PES; CS radical;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The singlet potential energy surface for the CSO2 system was investigated at the hybrid density functional B3LYP and CCSD(T) (single-point) levels with 6-311G* * basis set in order to clarify the reaction mechanism of the radical CS with oxygen. It is shown that the C-site of the CS radical attacks the O-2 bond and forms the isomer 4. The entrance step gives out a lot of energy. The isomer 4 undergoes the 1, 2 O-atom shift or the 1, 2 S-atom shift and ultimately forms the products. This mechanism can excellently express the formation of the P-1( CO + SO), P-2(CO2 + S) and P-3(COS+O).

引用

页码：1765 / 1768

页数：4

共 10 条

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