RELATIVISTIC COUPLED-CLUSTER METHOD BASED ON DIRAC-COULOMB-BREIT WAVE-FUNCTIONS - GROUND-STATE ENERGIES OF ATOMS WITH 2 TO 5 ELECTRONS

被引：32

作者：

ILYABAEV, EE ^{[1
]}

KALDOR, U ^{[1
]}

ISHIKAWA, Y ^{[1
]}

机构：

[1] UNIV PUERTO RICO, DEPT CHEM, SAN JUAN, PR 00931 USA

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 222卷 / 1-2期

基金：

以色列科学基金会; 美国国家科学基金会;

关键词：

D O I：

10.1016/0009-2614(94)00317-3

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 relativistic Fock-space coupled cluster theory based on the Dirac-Coulomb-Breit wavefunctions has been developed and implemented, employing analytic basis sets of Gaussian-type functions. Relativistic all-order calculations including single and double excitations were performed for the ground states of the He and Be atoms and for the Ne (Z=10), Ar (Z=18) and Sn (Z=50) ions with 2-5 electrons. Comparison is made with the Dirac-Coulomb and non-relativistic formulation and with available experimental results. The non-additivity of relativistic and correlation effects is discussed.

引用

页码：82 / 87

页数：6

共 53 条

[1] COUPLED-CLUSTER THEORY IN ATOMIC PHYSICS AND QUANTUM-CHEMISTRY - INTRODUCTION AND OVERVIEW [J].