On the HNO→HON isomerization mechanism:: high level ab initio and density functional theory study

被引：9

作者：

Jalbout, AF ^{[1
]}

Darwish, AM

Alkahby, HY

机构：

[1] Univ New Orleans, Dept Chem, New Orleans, LA 70148 USA

[2] Dillard Univ, Dept Phys, New Orleans, LA 70112 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2002年 / 585卷

关键词：

HON; HNO; CBS-Q; G2; hybrid density functional theory;

D O I：

10.1016/S0166-1280(02)00053-2

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 HNO isomerization into HON was examined with a variety of density functional theory methods, including the B1LYP, B3LYP, and the MPW1PW91 method coupled to a relatively large 6-311G(2d,2p) basis set. In addition, the CBS-Q. and G2 methods were used to further evaluate the barrier to isomerization, which is believed to occur through a three-center cyclic transition state. The difference in energy between the two isomers is predicted to being around 40-41 kcal mol(-1) when any of the methods are applied. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：199 / 203

页数：5

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