Comparison of various quantum chemistry methods for the computation of equilibrium constants

被引：15

作者：

Bohr, F ^{[1
]}

Henon, E ^{[1
]}

机构：

[1] Fac Sci Reims, UPRESA 6089, GSMA, Chim Phys Lab, F-51687 Reims 2, France

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1998年 / 102卷 / 25期

关键词：

D O I：

10.1021/jp973329o

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：

Ab initio as well as density functional computations have been carried out to test their ability to reproduce experimental equilibrium constants. Three kinds of equilibriums in the gaseous phase have been studied: equilibriums involving nitrogenized compounds or methanol or chlorinated compounds. The basis set effect is also examined. In this work, we show that hybrid HF-DFT and G2 methods seem to be the best adapted to compute this thermodynamic parameter.

引用

页码：4857 / 4862

页数：6

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