RELATIVISTIC COUPLED-CLUSTER CALCULATIONS FOR OPEN-SHELL ATOMS

被引：44
|
作者：
ILYABAEV, E
KALDOR, U
机构：
[1] School of Chemistry, Tel Aviv University
来源：
PHYSICAL REVIEW A | 1993年 / 47卷 / 01期
关键词：
D O I：
10.1103/PhysRevA.47.137
中图分类号：
O43 [光学];
学科分类号：
070207 ; 0803 ;
摘要：
Ground- and excited-state energies are calculated by the relativistic coupled-cluster open-shell Fock-space method for Li, C, O, F, and Na and their ions. The coupled-cluster approximation including single and double excitations in a self-consistent manner, is implemented. The no-pair Dirac-Coulomb Hamiltonian is taken as the starting point. Mean-length basis sets of balanced Gaussian spinors are used to span the atomic orbitals.
引用
收藏
页码：137 / 142
页数：6
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