3-ELECTRON APPROACH OF HGH USING RELATIVISTIC EFFECTIVE CORE, CORE POLARIZATION AND SPIN ORBIT OPERATORS - THE LOW-LYING STATES

被引：33

作者：

BERNIER, A ^{[1
]}

MILLIE, P ^{[1
]}

PELISSIER, M ^{[1
]}

机构：

[1] UNIV TOULOUSE 3,PHYS QUANT LAB,F-31062 TOULOUSE,FRANCE

来源：

CHEMICAL PHYSICS | 1986年 / 106卷 / 02期

关键词：

D O I：

10.1016/0301-0104(86)80137-9

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：195 / 203

页数：9

共 32 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]

BOTCHER C, 1974, P ROY SOC LOND A MAT, V340, P187

[3] BIMODAL ROTATIONAL QUANTUM STATE DISTRIBUTION OF MGH(X2SIGMA+,V=O) IN THE REACTION OF MG(3S3P P-1C1) WITH H-2 - EVIDENCE FOR MICROSCOPIC BRANCHING [J].

BRECKENRIDGE, WH ;

UMEMOTO, H .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (08) :4153-4155

[4] GROUND AND EXCITED-STATES OF NE2 AND NE+2 .1. POTENTIAL CURVES WITH AND WITHOUT SPIN-ORBIT-COUPLING [J].

COHEN, JS ;

SCHNEIDER, B .

JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (08) :3230-3239

[5]

DAS G, 1976, J CHEM PHYS, V64, P11

[6] THEORETICAL METHOD TO DETERMINE ATOMIC PSEUDOPOTENTIALS FOR ELECTRONIC-STRUCTURE CALCULATIONS OF MOLECULES AND SOLIDS [J].

DURAND, P ;

BARTHELAT, JC .

THEORETICA CHIMICA ACTA, 1975, 38 (04) :283-302

[7] ABINITIO EFFECTIVE CORE POTENTIALS INCLUDING RELATIVISTIC EFFECTS .2. POTENTIAL-ENERGY CURVES FOR XE-2, XE+2, AND XE-STAR-2 [J].

ERMLER, WC ;

LEE, YS ;

PITZER, KS ;

WINTER, NW .

JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (03) :976-983

[8] CONVERGENCE OF AN IMPROVED CIPSI ALGORITHM [J].

EVANGELISTI, S ;

DAUDEY, JP ;

MALRIEU, JP .

CHEMICAL PHYSICS, 1983, 75 (01) :91-102

[9]

FRAGA S, 1976, HDB ATOMIC DATA

[10] 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

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