ITERATION OF THE SCHRODINGER-EQUATION STARTING FROM HARTREE-FOCK WAVE-FUNCTIONS

被引：6

作者：

AVERY, J

ANTONSEN, F

机构：

[1] Department of Physical Chemistry, University of Copenhagen, Copenhagen, DK-2100

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1992年 / 42卷 / 01期

关键词：

D O I：

10.1002/qua.560420108

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：

Methods are discussed for iterating the many-particle Schrodinger equation starting from Hartree-Fock wave functions. It is shown that when the Hartree-Fock wave function is expressed as a linear combination of the appropriate basis functions in hyperspherical coordinates the hyperangular integrals needed for iteration can be evaluated analytically. It is also shown that the first-iterated solutions contain terms corresponding to angular correlation.

引用

页码：87 / 101

页数：15

共 10 条

[1] CORRELATION IN ITERATED SOLUTIONS OF THE MOMENTUM-SPACE SCHRODINGER-EQUATION
AVERY, J
[J]. CHEMICAL PHYSICS LETTERS, 1987, 138 (06) : 520 - 524
[2] AVERY J, 1989, HYPERSPHERICAL HARMO
[3] Coulson CA, 1941, P CAMB PHILOS SOC, V37, P67
[4] Coulson CA, 1941, P CAMB PHILOS SOC, V37, P55
[5] Coulson CA, 1941, P CAMB PHILOS SOC, V37, P74
[6] Duncanson WE, 1941, P CAMB PHILOS SOC, V37, P406
[7] DUNCANSON WE, 1941, P CAMB PHILOS SOC, V37, P37
[8] GRADSHTEYN IS, 1965, TABLES INTEGRALS SER, P679
[9] ONE-ELECTRON DIATOMICS IN MOMENTUM SPACE .1. IMPLICATION OF 1ST ITERATED SOLUTIONS FOR THE GROUND-STATE
KOGA, T
[J]. JOURNAL OF CHEMICAL PHYSICS, 1985, 83 (05) : 2328 - 2333
[10] THE COMPUTATION OF WAVE FUNCTIONS IN MOMENTUM SPACE .2. THE HYDROGEN MOLECULE ION
MCWEENY, R
[J]. PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1949, 62 (356): : 519 - 528

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