SPIN-DENSITY FUNCTIONAL FORMALISM FOR QUANTUM-MECHANICAL CALCULATIONS - TEST ON DIATOMIC-MOLECULES WITH AN EFFICIENT NUMERICAL-METHOD

被引：76

作者：

GUNNARSSON, O ^{[1
]}

JOHANSSON, P ^{[1
]}

机构：

[1] CHALMERS UNIV TECHNOL, INST THEORET PHYS, S-40220 GOTHENBURG 5, SWEDEN

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1976年 / 10卷 / 02期

关键词：

D O I：

10.1002/qua.560100210

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：307 / 323

页数：17

共 40 条

[1] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure [J].

Baerends, E. J. ;

Ellis, D. E. ;

Ros, P. .

CHEMICAL PHYSICS, 1973, 2 (01) :41-51

[2] Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules [J].

Baerends, E. J. ;

Ros, P. .

CHEMICAL PHYSICS, 1973, 2 (01) :52-59

[3] RYDBERG STATES IN H2O [J].

BORING, M ;

WOOD, JH ;

MOSKOWITZ, JW ;

CONNOLLY, JW .

JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (11) :5163-5166

[4] ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .3. A HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR N2(X1SIGMAG+) AND N2+(X2SIGMAG+A 2PIU B2SIGMAU+) MOLECULAR IONS [J].

CADE, PE ;

SALES, KD ;

WAHL, AC .

JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (05) :1973-&

[5] CALCULATION OF TOTAL ENERGY IN MULTIPLE SCATTERING-X ALPHA METHOD .2. NUMERICAL TECHNIQUE AND RESULTS [J].

DANESE, JB .

JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (08) :3071-3080

[6] CALCULATION OF TOTAL ENERGY IN MULTIPLE SCATTERING-X ALPHA METHOD .1. GENERAL THEORY [J].

DANESE, JB ;

CONNOLLY, JW .

JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (08) :3063-3070

[7] Discrete variational method for the energy-band problem with general crystal potentials [J].

Ellis, D. E. ;

Painter, G. S. .

PHYSICAL REVIEW B-SOLID STATE, 1970, 2 (08) :2887-2898

[8] SCREENING IN A SPIN-POLARIZED ELECTRON LIQUID [J].

GUNNARSON, O ;

LUNDQVIST, S ;

LUNDQVIST, BI .

SOLID STATE COMMUNICATIONS, 1972, 11 (01) :149-+

[9] CONTRIBUTION TO COHESIVE ENERGY OF SIMPLE METALS - SPIN-DEPENDENT EFFECT [J].

GUNNARSSON, O ;

LUNDQVIST, BI ;

WILKINS, JW .

PHYSICAL REVIEW B, 1974, 10 (04) :1319-1327

[10]

Hayward DO., 1964, CHEMISORPTION

← 1 2 3 4 →