2-ELECTRON RELATIVISTIC EFFECTS IN MOLECULES

被引：54

作者：

PARK, C ^{[1
]}

ALMLOF, JE ^{[1
]}

机构：

[1] UNIV MINNESOTA,MINNESOTA SUPERCOMP INST,MINNEAPOLIS,MN 55455

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 231卷 / 2-3期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(94)01255-5

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 computationally efficient method to account for two-electron relativistic effects in a spin-free no-pair Hamiltonian has been investigated. The approach amounts to a modification of integrals familiar from non-relativistic theory and is therefore compatible with a variety of different correlation treatments. In this preliminary study, we have applied the method in Hartree-Fock and MP2 calculations on dimers and hydrides of Ag, Au and Pt.

引用

页码：269 / 276

页数：8

共 30 条

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