SELF-CONSISTENT MOLECULAR HARTREE-FOCK-SLATER CALCULATIONS .3. INFLUENCE OF NON-SPHERICAL CONTRIBUTIONS TO ELECTRON-DENSITY AND POTENTIALS

被引：137

作者：

BAERENDS, EJ ^{[1
]}

ROS, P ^{[1
]}

机构：

[1] FREE UNIV AMSTERDAM,SCHEIKUNDIG LAB,AMSTERDAM,NETHERLANDS

来源：

CHEMICAL PHYSICS | 1975年 / 8卷 / 03期

关键词：

D O I：

10.1016/0301-0104(75)80152-2

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：412 / 418

页数：7

共 17 条

[1] APPROXIMATE HARTREE-FOCK WAVEFUNCTIONS ONE-ELECTRON PROPERTIES AND ELECTRONIC STRUCTURE OF WATER MOLECULE
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[2] Self-consistent molecular Hartree-Fock-Slater calculations - I. The computational procedure
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Ros, P.
[J]. CHEMICAL PHYSICS, 1973, 2 (01) : 41 - 51
[3] Self-consistent molecular Hartree-Fock-Slater calculations - II. The effect of exchange scaling in some small molecules
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Ros, P.
[J]. CHEMICAL PHYSICS, 1973, 2 (01) : 52 - 59
[4] LEVEL ORDERING IN FERROCENE - COMPARISON BETWEEN HARTREE-FOCK-SLATER AND HARTREE-FOCK MODELS
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[J]. CHEMICAL PHYSICS LETTERS, 1973, 23 (03) : 391 - 393
[5] ELECTRONIC CONFUGURATIONS OF ALKANES STUDIED BY HIGH RESOLUTION PHOTOELECTRON SPECTROSCOPY
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[J]. JOURNAL OF MOLECULAR STRUCTURE, 1971, 8 (1-2) : 75 - &
[6] ELECTRONIC STRUCTURE OF DIATOMIC MOLECULES .6A. HARTREE-FOCK WAVEFUNCTIONS AND ENERGY QUANTITIES FOR GROUND STATES OF FIRST-ROW HYDRIDES AH
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HUO, WM
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (02) : 614 - &
[7] ATOMIC SCREENING CONSTANTS FROM SCF FUNCTIONS
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (11) : 2686 - &
[8] AB INITIO COMPUTATIONS IN ATOMS AND MOLECULES
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[J]. IBM JOURNAL OF RESEARCH AND DEVELOPMENT, 1965, 9 (01) : 2 - &
[9] TOTAL ENERGY IN MULTIPLE-SCATTERING FORMALISM - APPLICATION TO WATER MOLECULE
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (11) : 5529 - &
[10] CALCULATION OF MOLECULAR ESCA SPECTRA BY MULTIPLE-SCATTERING X-ALPHA METHOD
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SIEGBAHN, H
GELIUS, U
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (10) : 4265 - 4277

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