On the accuracy of Hartree-Fock wave-functions

被引：8

作者：

Newman, D. J.

Curtis, M. M. ^{[1
]}

机构：

[1] Dept Theoret Phys, Oxford, England

[2] Univ London Queen Mary Coll, Dept Phys, London E1 4NS, England

来源：

CHEMICAL PHYSICS LETTERS | 1969年 / 3卷 / 03期

关键词：

D O I：

10.1016/0009-2614(69)80123-5

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：

lt is shown. by comparison with experiment, that the use of explicit angular momentum coupling in Hartree-Fock solutions for rare-earth ions can lead to inaccurate 4f radial wave-functions because of the neglect of intershell correlation effects.

引用

页码：158 / 160

页数：3

共 14 条

[1]

CURTIS MM, IN PRESS J CHEM PHYS

[2] SPECTRUM OF ND3+ IN LACL3 [J].

EISENSTEIN, JC .

JOURNAL OF CHEMICAL PHYSICS, 1963, 39 (09) :2134-&

[3] CRYSTAL FIELD IN RARE-EARTH TRICHLORIDES .3. CHARGE PENETRATION AND COVALENCY CONTRIBUTIONS IN PRCL3 [J].

ELLIS, MM ;

NEWMAN, DJ .

JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (09) :4037-&

[4] THEORETICAL INVESTIGATION OF SOME MAGNETIC AND SPECTROSCOPIC PROPERTIES OF RARE-EARTH IONS [J].

FREEMAN, AJ ;

WATSON, RE .

PHYSICAL REVIEW, 1962, 127 (06) :2058-&

[5]

FREEMAN AJ, 1961, PHYS REV LETT, V6, P227

[6]

Nesbet R.K., 1965, ADV CHEM PHYS, V9, P321

[7] APPROXIMATE METHODS IN THE QUANTUM THEORY OF MANY-FERMION SYSTEMS [J].

NESBET, RK .

REVIEWS OF MODERN PHYSICS, 1961, 33 (01) :28-36

[8] CONFIGURATION INTERACTION IN ORBITAL THEORIES [J].

NESBET, RK .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1955, 230 (1182) :312-321

[9] Theory of the correlation crystal field [J].

Newman, D. J. ;

Bishton, S. S. .

CHEMICAL PHYSICS LETTERS, 1968, 1 (13) :616-618

[10]

NEWMAN DK, UNPUB

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