ABINITIO CALCULATION OF THE GROUND-STATE AND THE 1ST EXCITED-STATE SYSTEM OF BR INCLUDING SPIN ORBIT COUPLING AND RELATIVISTIC CORRECTION TO THE KINETIC-ENERGY OPERATOR

被引：26

作者：

HESS, BA

CHANDRA, P

BUENKER, RJ

机构：

来源：

MOLECULAR PHYSICS | 1984年 / 52卷 / 05期

关键词：

D O I：

10.1080/00268978400101861

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：1177 / 1190

页数：14

共 36 条

[1] ANALYTICAL RELATIVISTIC SELF-CONSISTENT-FIELD CALCULATIONS FOR ATOMS [J].

BARTHELAT, JC ;

PELISSIER, M ;

DURAND, P .

PHYSICAL REVIEW A, 1980, 21 (06) :1773-1785

[2] INDIVIDUALIZED CONFIGURATION SELECTION IN CI CALCULATIONS WITH SUBSEQUENT ENERGY EXTRAPOLATION [J].

BUENKER, RJ ;

PEYERIMH.SD .

THEORETICA CHIMICA ACTA, 1974, 35 (01) :33-58

[3] ENERGY EXTRAPOLATION IN CI CALCULATIONS [J].

BUENKER, RJ ;

PEYERIMHOFF, SD .

THEORETICA CHIMICA ACTA, 1975, 39 (03) :217-228

[4] MATRIX REPRESENTATION OF THE RELATIVISTIC KINETIC-ENERGY OPERATOR - 2-COMPONENT VARIATIONAL PROCEDURE FOR THE TREATMENT OF MANY-ELECTRON ATOMS AND MOLECULES [J].

BUENKER, RJ ;

CHANDRA, P ;

HESS, BA .

CHEMICAL PHYSICS, 1984, 84 (01) :1-9

[5] APPLICABILITY OF MULTI-REFERENCE DOUBLE-EXCITATION CI (MRD-CI) METHOD TO CALCULATION OF ELECTRONIC WAVEFUNCTIONS AND COMPARISON WITH RELATED TECHNIQUES [J].

BUENKER, RJ ;

PEYERIMHOFF, SD ;

BUTSCHER, W .

MOLECULAR PHYSICS, 1978, 35 (03) :771-791

[6]

BUENKER RJ, 1980, QUANTUM CHEM 80S

[7] APPROXIMATE RELATIVISTIC CORRECTIONS TO ATOMIC RADIAL WAVE-FUNCTIONS [J].

COWAN, RD ;

GRIFFIN, DC .

JOURNAL OF THE OPTICAL SOCIETY OF AMERICA, 1976, 66 (10) :1010-1014

[8]

Davidson E.R., 1974, WORLD QUANTUM CHEM

[9]

DESCLAUX JP, 1973, ATOM DATA NUCL DATA, V12, P1311

[10] GAUSSIAN BASIS SETS FOR ATOMS GALLIUM THROUGH KRYPTON [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (03) :1382-1383

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