A LOCAL DENSITY-FUNCTIONAL STUDY OF THE ELECTRON-DENSITY DISTRIBUTION IN THE H2O DIMER

被引：18

作者：

KRIJN, MPCM

FEIL, D

机构：

来源：

JOURNAL OF CHEMICAL PHYSICS | 1988年 / 89卷 / 09期

关键词：

D O I：

10.1063/1.455554

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：5787 / 5793

页数：7

共 54 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]

BAERENDS EJ, 1978, INT J QUANTUM CHEM, V12, P169

[4]

BAERENDS EJ, 1985, J MOL STRUCT, V133, P147

[5] NUMERICAL HARTREE-FOCK-SLATER CALCULATIONS ON DIATOMIC-MOLECULES - ADDENDUM [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1983, 78 (07) :4787-4788

[6] NUMERICAL HARTREE-FOCK-SLATER CALCULATIONS ON DIATOMIC-MOLECULES [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (12) :6037-6045

[7] BASIS SET AND ELECTRON CORRELATION EFFECTS ON TOTAL ELECTRON-DENSITY IN H2O, H2S, AND BH [J].

BICERANO, J ;

MARYNICK, DS ;

LIPSCOMB, WN .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1978, 100 (03) :732-739

[8] 3-DIMENSIONAL NUMERICAL-INTEGRATION FOR ELECTRONIC-STRUCTURE CALCULATIONS [J].

BOERRIGTER, PM ;

VELDE, GT ;

BAERENDS, EJ .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1988, 33 (02) :87-113

[9] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[10]

BREITENSTEIN M, 1982, ELECTRON DISTRIBUTIO, P255

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