Theoretical study on the mechanism of OH + HCNO reaction

被引：3
作者：
Song Wang
Jian-Kang Yu
Da-Jun Ding
Chia-Chung Sun
机构：
[1] Jilin University,State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry
[2] Jilin University,Institute of Atomic and Molecular Physics
来源：
Theoretical Chemistry Accounts | 2007年 / 118卷
关键词：
Reaction mechanism; Potential energy surface (PES); Reaction OH  +  HCNO;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
A detailed mechanistic study of the OH + HCNO reaction, in which the products Pi 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 P6(CO + H2NO) and P3(HNO +HCO) are the major product channels with a minor contribution from P5(NO + H2CO), whereas the other channels for P1(H2O + NCO),   P2(NH2 + CO2), P4 (HCN + HO2) and P7(CO + H2 + NO) are less favorable. All these theoretical results are in harmony with experimental facts.
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页码：337 / 345
页数：8
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