CORE-VALENCE CORRELATION POTENTIALS BASED ON DENSITY FUNCTIONAL THEORY - APPLICATIONS TO VALENCE-ELECTRON-ONLY CALCULATIONS ON NA AND K DIATOMICS

被引：15

作者：

FANTUCCI, P

POLEZZO, S

BONACICKOUTECKY, V

KOUTECKY, J

机构：

[1] CTR CNR RELAZ STRUTT & REATT CHIM,I-20133 MILAN,ITALY

[2] FREE UNIV BERLIN,INST PHYS & THEORET CHEM,D-1000 BERLIN 33,FED REP GER

来源：

ZEITSCHRIFT FUR PHYSIK D-ATOMS MOLECULES AND CLUSTERS | 1989年 / 13卷 / 04期

关键词：

D O I：

10.1007/BF01398902

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

引用

页码：355 / 361

页数：7

共 29 条

[1]

Bashkin S., 1975, ATOMIC ENERGY LEVELS

[2] ANALYTICAL 2ND DERIVATIVES FOR EFFECTIVE CORE POTENTIALS [J].

BREIDUNG, J ;

THIEL, W ;

KOMORNICKI, A .

CHEMICAL PHYSICS LETTERS, 1988, 153 (01) :76-81

[3] CONTRIBUTION OF CORE POLARIZATION TO THE COHESIVE ENERGIES OF THE ALKALI METALS [J].

CALLAWAY, J .

PHYSICAL REVIEW, 1957, 106 (05) :868-874

[4]

Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1

[5]

COHEN HD, 1965, J CHEM PHYS, V43, P834

[6] A GENERAL-METHOD FOR APPROXIMATING THE ELECTRONIC CORRELATION-ENERGY IN MOLECULES AND SOLIDS [J].

COLLE, R ;

SALVETTI, O .

JOURNAL OF CHEMICAL PHYSICS, 1983, 79 (03) :1404-1407

[7] CORE VALENCE CORRELATIONS AND RELATIVISTIC EFFECTS IN HEAVY-ATOMS FOR MOLECULAR APPLICATIONS [J].

DURAND, P .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1986, 29 (04) :915-935

[8] A PROPER ACCOUNT OF CORE-POLARIZATION WITH PSEUDOPOTENTIALS - SINGLE VALENCE-ELECTRON ALKALI COMPOUNDS [J].

FUENTEALBA, P ;

PREUSS, H ;

STOLL, H ;

VONSZENTPALY, L .

CHEMICAL PHYSICS LETTERS, 1982, 89 (05) :418-422

[9]

HAY PJ, 1985, J CHEM PHYS, V82, P270, DOI 10.1063/1.448799

[10]

HAY PJ, 1985, J CHEM PHYS, V82, P299, DOI [10.1063/1.448975, 10.1063/1.448800, 10.1063/1.448799]

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