Improved description of stereoelectronic effects in hydrocarbons using semilocal density functional theory

被引：59

作者：

Csonka, Gabor I. ^{[1
]}

Ruzsinszky, Adrienn ^{[2
,3
]}

Perdew, John P. ^{[2
,3
]}

Grimme, Stefan ^{[4
]}

机构：

[1] Budapest Univ Technol & Econ, Dept Inorgan & Analyt Chem, H-1521 Budapest, Hungary

[2] Tulane Univ, Quantum Theory Grp, New Orleans, LA 70118 USA

[3] Tulane Univ, Dept Phys, New Orleans, LA 70118 USA

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

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2008年 / 4卷 / 06期

关键词：

D O I：

10.1021/ct800003n

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：

Serious and systematic errors with popular density functionals occur for isodesmic stabilization energies of n-alkanes, isomerization, and dimerization energies of hydrocarbons and geometries of sterically overcrowded aromatic systems. These functionals are too biased toward the correct description of free atoms. Changing two parameters within the Perdew-Burke-Ernzerhof approximation leads to a new nonempirical functional, PBEsol that improves the description of large organic systems.

引用

页码：888 / 891

页数：4

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