Tests of a density functional with Laplacian terms: activation barriers and bond-stretching energies

被引：14

作者：

Filatov, M

Thiel, W ^{[1
]}

机构：

[1] Hebrew Univ Jerusalem, Dept Organ Chem, IL-91904 Jerusalem, Israel

[2] Hebrew Univ Jerusalem, Lise Meitner Minerva Ctr Computat Quantum Chem, IL-91904 Jerusalem, Israel

[3] Univ Zurich, Inst Organ Chem, CH-8057 Zurich, Switzerland

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 295卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(98)00980-4

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：

A recently proposed exchange-correlation functional that goes beyond the conventional gradient approximation by including the contributions from the Laplacian of the density is applied to investigate molecular potential surfaces. Activation barriers in simple chemical reactions are reported as well as bond-stretching energies in diatomic molecules. The results are of similar quality to those from the B3LYP hybrid functional, without using any admixture of Hartree-Fock exchange or parametrization against molecular data. (C) 1998 Elsevier Science B.V. All rights reserved.

引用

页码：467 / 474

页数：8

共 35 条

[31]

2-1

[32] Study of hydrogen abstraction reactions by density-functional methods [J].