Improved Description of Stereoelectronic Effects in Hydrocarbons Using Semilocal Density Functional Theory
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- 作者：Gá ; bor I. Csonka ; Adrienn Ruzsinszky ; John P. Perdew ; Stefan Grimme
- 刊名：Journal of Chemical Theory and Computation
- 出版年：2008
- 出版时间：June 2008
- 年：2008
- 卷：4
- 期：6
- 页码：888 - 891
- 全文大小：203K
- 年卷期：v.4,no.6(June 2008)
- ISSN：1549-9626
文摘
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.