THE PERFORMANCE OF DENSITY-FUNCTIONAL HARTREE-FOCK HYBRID METHODS - THE BONDING IN CATIONIC FIRST-ROW TRANSITION-METAL METHYLENE COMPLEXES

被引：121

作者：

HOLTHAUSEN, MC

MOHR, M

KOCH, W

机构：

[1] Institut für Organische Chemie, Technische Universität Berlin, D-10623 Berlin

来源：

CHEMICAL PHYSICS LETTERS | 1995年 / 240卷 / 04期

关键词：

D O I：

10.1016/0009-2614(95)00535-C

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：

Density functional theory/Hartree-Fock hybrid methods have been applied to the cationic methylene complexes MCH(2)(+) of the first-row transition metals (M = Sc-Cu). A comparison of the computed results with earlier high-level ab initio MO calculations and experimental data is presented in order to assess the reliability of such hybrid methods as a practical tool in organometallic chemistry.

引用

页码：245 / 252

页数：8

共 39 条

[11] DENSITY-FUNCTIONAL EXCHANGE-ENERGY APPROXIMATION WITH CORRECT ASYMPTOTIC-BEHAVIOR [J].