A SIMPLE FAILING OF G2 THEORY - HEATS OF COMBUSTION

被引：36

作者：

NICOLAIDES, A ^{[1
]}

RADOM, L ^{[1
]}

机构：

[1] AUSTRALIAN NATL UNIV,RES SCH CHEM,CANBERRA,ACT 0200,AUSTRALIA

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1994年 / 98卷 / 12期

关键词：

D O I：

10.1021/j100063a009

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：

G2 theory, which is normally very reliable for the prediction of reaction thermochemistry, is shown to be quite unsuitable for the prediction of heats of combustion. This arises because of significant errors in G2 energies for O2 and CO2 that reinforce rather than cancel one another in combustion equations. The errors increase with size of system. For example, errors of 31 and 163 kJ mol-1 are found for the heats of combustion of methane and benzene, respectively.

引用

页码：3092 / 3093

页数：2

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