On the Importance of the Dispersion Energy for the Thermodynamic Stability of Molecules

被引：179

作者：

Grimme, Stefan ^{[1
]}

Huenerbein, Robert ^{[1
]}

Ehrlich, Stephan ^{[1
]}

机构：

[1] Univ Munster, Inst Organ Chem, D-48149 Munster, Germany

来源：

CHEMPHYSCHEM | 2011年 / 12卷 / 07期

关键词：

carbenes; correlation energy; density functional calculations; dispersion energy; thermodynamics; DENSITY-FUNCTIONAL-THEORY; FORCES;

D O I：

10.1002/cphc.201100127

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：

Action at a distance: By comparing computational data with a large body of experimental data it is shown that larger molecules are significantly more influenced by intramolecular dispersion energy than smaller ones. Because dispersion is always attractive (energy-lowering) this means that larger molecules are thermodynamically stabilized by dispersion compared to small systems (see graph). Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

引用

页码：1258 / 1261

页数：4

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