Perturbation calculations without H-0 or H-1

被引：8

作者：

Lebeda, C. F.

Schrader, D. M. ^{[1
]}

机构：

[1] Univ Iowa, Dept Chem, Iowa City, IA 52240 USA

[2] Univ Iowa, Dept Phys, Iowa City, IA 52240 USA

来源：

CHEMICAL PHYSICS LETTERS | 1968年 / 2卷 / 02期

关键词：

D O I：

10.1016/0009-2614(68)80056-9

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 method for first order calculations which does not require an explicit partitioning of the Hamiltonian into zeroth and first order parts is presented. The method is equivalent to calculations with the Stern-heimer potential, except that the potential need not he calculated - only the full Hamiltonian appears in the equations. The method applied to the ground states of H-, He and Li+, for which Echart-type open shell functions are employed as the zeroth order functions, and approximate first order functions are computed variationally.

引用

页码：91 / 93

页数：3

共 25 条

[1] APPROXIMATE MOLECULAR ORBITALS .2. 2PPIU AND 3DPIG STATES OF H2+ [J].