RELATIVISTIC COUPLED-CLUSTER CALCULATIONS FOR CLOSED-SHELL ATOMS

被引：31

作者：

ILYABAEV, E ^{[1
]}

KALDOR, U ^{[1
]}

机构：

[1] TEL AVIV UNIV,SCH CHEM,IL-69978 TEL AVIV,ISRAEL

来源：

CHEMICAL PHYSICS LETTERS | 1992年 / 194卷 / 1-2期

关键词：

D O I：

10.1016/0009-2614(92)85748-Y

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：

Relativistic coupled-cluster calculations including single and double excitations are reported for the ground states of He, Be, Ne and Ar. The no-pair Dirac-Coulomb Hamiltonian is taken as the starting point. The reference state of the single determinant Dirac-Fock wavefunction is calculated in a basis of balanced Gaussian spinors. Comparison with corresponding nonrelativistic calculations indicates relatively small nonadditivity of relativistic and cor-relation effects, ranging from 10(-6) hartree for He to 10(-3) hartree for Ar.

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页码：95 / 98

页数：4

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