Accurate ab initio calculations on the reaction of HCO with NO

被引：0

作者：

Hu, WH ^{[1
]}

Shen, W ^{[1
]}

机构：

[1] Fuling Normal Coll, Dept Chem, Chongqing 408003, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 725卷 / 1-3期

关键词：

CHO; NO; reaction mechanism; MP2; method;

D O I：

10.1016/j.theochem.2005.03.030

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 reaction mechanism between CHO and NO was studied by using the MP2/6-311 + +G** and the high-level Quadratic CI QCISD/6-311 + + G** single-point levels. The geometries of reactants, transition states, intermediates and products were optimized and verified by frequency analysis. The result show that the reaction is multi-channel. It may proceed on singlet and triplet potential energy surface (PES). In view of energies, the channel of forming the products CO + HNO is more favorable. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：139 / 143

页数：5

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