Theoretical study of the O(3P)+HCNO reaction

被引：14

作者：

Feng, Wenhui ^{[1
]}

Hershberger, John F. ^{[1
]}

机构：

[1] N Dakota State Univ, Dept Chem & Mol Biol, Fargo, ND 58105 USA

来源：

CHEMICAL PHYSICS LETTERS | 2008年 / 457卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2008.04.012

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：

The potential energy surface for the reaction of O( P-3) with HCNO ( fulminic acid) has been studied using ab initio methods. Critical points were optimized at the DFT-B3LYP/ 6-311++ G( d,p) level of theory, combined with single point energy calculations at the CCSD( T)/6-311++G( d, p) level. Two key critical points were re-optimized at the CCSD( T)/6-31G( d, p) level, showing a slight entrance barrier for the reaction. The energetically accessible reaction paths from an HC(O) NO complex lead to H + CO + NO and HCO + NO products. The calculations are in qualitative agreement with previous experimental results. (c) 2008 Elsevier B. V. All rights reserved.

引用

页码：307 / 311

页数：5

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