1ST-ORDER RELATIVISTIC CALCULATIONS ON AU2 AND HG-2(2+)

被引：25

作者：

STROMBERG, D ^{[1
]}

WAHLGREN, U ^{[1
]}

机构：

[1] UNIV STOCKHOLM,INST PHYS,S-11346 STOCKHOLM,SWEDEN

来源：

CHEMICAL PHYSICS LETTERS | 1990年 / 169卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(90)85174-B

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：

Spin-free first-order relativistic calculations have been carried out on Au, Hg at the SCF level and on Au2 and Hg22+ at the CI level using the size-consistent CPF procedure. The atomic SCF results agree with previous relativistic atomic calculations using the Cowan-Griffin procedure to within 0.5 eV. The spectroscopic constants calculated for Au2 agree fairly well with experiment and with previously published relativistic effective core potential results. For Hg22+ we obtain, in contrast to previous theoretical results, a relativistic destabilization of the binding energy. © 1990.

引用

页码：109 / 115

页数：7

共 29 条

[1] THE COUPLED PAIR FUNCTIONAL (CPF) - A SIZE CONSISTENT MODIFICATION OF THE CI(SD) BASED ON AN ENERGY FUNCTIONAL [J].