Theoretical study on the mechanism of OH + HCNO reaction |
| |
| Authors: | Song Wang Jian-Kang Yu Da-Jun Ding Chia-Chung Sun |
| |
| Institution: | (1) State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, People’s Republic of China;(2) Institute of Atomic and Molecular Physics, Jilin University, Changchun, 130012, People’s Republic of China |
| |
| Abstract: | A detailed mechanistic study of the OH + HCNO reaction, in which the products P
i
with i=1, 2, . . . ,7 are involved, is carried out by means of CCSD(T)/6-311G(d,p)//B3LYP/6-311G(d,p)+ZPVE computatio-nal method to determine a
set of reasonable pathways. It is shown that P
6
(CO + H2NO) and P
3
(HNO +HCO) are the major product channels with a minor contribution from P
5
(NO + H2CO), whereas the other channels for P
1
(H2O + NCO), P
2
(NH2 + CO2), P
4
(HCN + HO2) and P
7(CO + H2 + NO) are less favorable. All these theoretical results are in harmony with experimental facts. |
| |
| Keywords: | Reaction mechanism Potential energy surface (PES) Reaction OH + HCNO |
| 本文献已被 SpringerLink 等数据库收录！ |
|
