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
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
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页码:269 / 276
页数:8
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