MINIMAX VARIATIONAL SOLUTION OF THE DIRAC-EQUATION IN MOLECULAR GEOMETRIES

被引：25

作者：

LAJOHN, L

TALMAN, JD

机构：

[1] UNIV WESTERN ONTARIO,DEPT PHYS,LONDON N6A 5B9,ONTARIO,CANADA

[2] UNIV WESTERN ONTARIO,CTR CHEM PHYS,LONDON N6A 5B9,ONTARIO,CANADA

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 189卷 / 4-5期

基金：

加拿大自然科学与工程研究理事会;

关键词：

D O I：

10.1016/0009-2614(92)85219-Z

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：

The problem of solving the single-particle Dirac equation variationally in the geometry of a diatomic molecule is studied using a minimax formulation of the problem. The lowest two states in H-2+ are considered, as well as the problem of the motion of an electron in the field of two nuclei with Z = 90. It is found that the minimax approach works satisfactorily, but that for the case of large Z, the basis set functions should be capable of representing the singular behavior of the wave function close to the nuclei.

引用

页码：383 / 389

页数：7

共 18 条

[1] STABLE VARIATIONAL CALCULATIONS WITH THE DIRAC HAMILTONIAN [J].