RELATIVISTIC EFFECTS ON RE AND DE IN AGH AND AUH FROM ALL-ELECTRON DIRAC HARTREE-FOCK CALCULATIONS

被引：251

作者：

LEE, YS ^{[1
]}

MCLEAN, AD ^{[1
]}

机构：

[1] IBM CORP,RES LAB,SAN JOSE,CA 95193

来源：

JOURNAL OF CHEMICAL PHYSICS | 1982年 / 76卷 / 01期

关键词：

D O I：

10.1063/1.442680

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：

引用

页码：735 / 736

页数：2

共 9 条

[1] DIRAC-FOCK ONE-CENTER CALCULATIONS - MOLECULES CUH, AGH AND AUH INCLUDING P-TYPE SYMMETRY FUNCTIONS [J].

DESCLAUX, JP ;

PYYKKO, P .

CHEMICAL PHYSICS LETTERS, 1976, 39 (02) :300-303

[2] ABINITIO STUDIES OF AUH, AUCL, HGH AND HGCL2 USING RELATIVISTIC EFFECTIVE CORE POTENTIALS [J].

HAY, PJ ;

WADT, WR ;

KAHN, LR ;

BOBROWICZ, FW .

JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (03) :984-997

[3]

Herzberg G., 1979, MOL SPECTRA MOL STRU, VIV

[4] RELATIVISTIC SELF-CONSISTENT-FIELD THEORY FOR CLOSED-SHELL ATOMS [J].

KIM, YK .

PHYSICAL REVIEW, 1967, 154 (01) :17-&

[5]

Lee Y. H., UNPUB

[6] ABINITIO EFFECTIVE CORE POTENTIALS INCLUDING RELATIVISTIC EFFECTS .1. FORMALISM AND APPLICATIONS TO XE AND AU ATOMS [J].

LEE, YS ;

ERMLER, WC ;

PITZER, KS .

JOURNAL OF CHEMICAL PHYSICS, 1977, 67 (12) :5861-5876

[7] VARIATIONAL SOLUTION OF THE DIRAC-EQUATION WITHIN A MULTICENTER BASIS SET OF GAUSSIAN FUNCTIONS [J].

MARK, F ;

LISCHKA, H ;

ROSICKY, F .

CHEMICAL PHYSICS LETTERS, 1980, 71 (03) :507-512

[8] RELATIVISTIC SELF-CONSISTENT-FIELD METHODS FOR MOLECULES .1. DIRAC-FOCK MULTICONFIGURATION SELF-CONSISTENT-FIELD THEORY FOR MOLECULES AND A SINGLE-DETERMINANT DIRAC-FOCK SELF-CONSISTENT-FIELD METHOD FOR CLOSED-SHELL LINEAR-MOLECULES [J].

MATSUOKA, O ;

SUZUKI, N ;

AOYAMA, T ;

MALLI, G .

JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (03) :1320-1328

[9]

MCLEAN AD, UNPUB

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