Gaussian-3 heats of formation for (CH)6 isomers

被引：33

作者：

Cheung, TS ^{[1
]}

Law, CK ^{[1
]}

Li, WK ^{[1
]}

机构：

[1] Chinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 572卷

关键词：

heats of formation; benzene; valence isomers of benzene; G2 and G3 methods;

D O I：

10.1016/S0166-1280(01)00554-1

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 heats of formation for the five (CH)(6) valence isomers have been calculated using both the atomization and isodesmic bond separation schemes with the G3 and G3(MP2) methods of theory. The results obtained suggest that the accumulated small component errors found in the G2-based methods are significantly reduced in the G3 methods. Also, a combination of either the G2 or G3 with the isodesmic scheme affords accurate thermochemical data for relative large hydrocarbon systems such as benzene and its isomers. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：243 / 247

页数：5

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