EFFECTS OF BASIS SET CONTRACTION IN RELATIVISTIC CALCULATIONS ON NEON, ARGON, AND GERMANIUM

被引：21

作者：

ISHIKAWA, Y

SEKINO, H

BINNING, RC

机构：

[1] UNIV PUERTO RICO,CHEM PHYS PROGRAM,RIO PIEDRAS,PR 00931

[2] ARGONNE NATL LAB,DIV CHEM TECHNOL,ARGONNE,IL 60439

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 165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(90)85436-G

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：

Calculations on neon, argon, and germanium have been performed with basis sets of contracted and uncontracted Gaussian-type functions. Both relativistic and non-relativistic Hartree-Fock and many-body perturbation theory calculations have been performed with the intent of observing to what extent basis set contraction affects calculated relativistic and correlation contributions to total atomic energy. It is found that even severe contraction has relatively little effect on calculated relativistic effects. © 1990.

引用

页码：237 / 242

页数：6

共 30 条

[1] ON THE USE OF GAUSSIAN-BASIS SETS TO SOLVE THE HARTREE-FOCK-DIRAC EQUATION .1. APPLICATION TO ONE-ELECTRON ATOMIC SYSTEMS [J].