SOLUTION OF THE ONE-ELECTRON DIRAC-EQUATION FOR THE HEAVY DIATOMIC QUASI-MOLECULE NIPB109+ BY THE FINITE-ELEMENT METHOD

被引：16

作者：

DUSTERHOFT, C

YANG, L

HEINEMANN, D

KOLB, D

机构：

[1] Physics Department, University of Kassel

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 229卷 / 06期

关键词：

D O I：

10.1016/0009-2614(94)01113-3

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 two-dimensional, fully numerical approach to the four-component first-order Dirac equation using the finite element method is employed for diatomic systems. Using the Dirac-Fock approximation with only 2601 grid points we achieve for the heavy quasi-molecule NiPb109+ at R = 0.002 au a relative accuracy better than 10(-8) for orbital energies (nuclear repulsion energies ignored).

引用

页码：667 / 670

页数：4

共 17 条

[1] FINITE-ELEMENT METHODS FOR REACTIVE SCATTERING [J].