IMPROVED CONVERGENCE IN ORBITAL LOCALIZATION METHODS

被引：17

作者：

BARR, R ^{[1
]}

BASCH, H ^{[1
]}

机构：

[1] BAR ILAN UNIV,DEPT CHEM,RAMAT GAN,ISRAEL

来源：

CHEMICAL PHYSICS LETTERS | 1975年 / 32卷 / 03期

关键词：

D O I：

10.1016/0009-2614(75)85235-3

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：537 / 540

页数：4

共 18 条

[1] ORBITAL THEORIES OF ELECTRONIC STRUCTURE
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[J]. JOURNAL OF CHEMICAL PHYSICS, 1962, 37 (09) : 2009 - &
[2] LOCALIZED ATOMIC AND MOLECULAR ORBITALS
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[3] FIRST-ORDER SCHEME FOR ENERGY LOCALIZATION
ENGLAND, W
[J]. JOURNAL OF CHEMICAL PHYSICS, 1973, 58 (11) : 5182 - 5183
[4] GILBERT TL, 1964, MOL ORBITALS CHEM PH, P405
[5] SELF-CONSISTENT PROCEDURES FOR GENERALIZED VALENCE BOND WAVEFUNCTIONS - APPLICATIONS H-3, BH, H2O, C2H6, AND O2
HUNT, WJ
HAY, PJ
GODDARD, WA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (02) : 738 - &
[6] THE MOLECULAR ORBITAL THEORY OF CHEMICAL VALENCY .4. THE SIGNIFICANCE OF EQUIVALENT ORBITALS
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[J]. PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1950, 202 (1069): : 166 - 180
[7] SELF-CONSISTENT FIELD WAVE-FUNCTION AND LOCALIZED ORBITALS FOR 2,4-DICARBAHEPTABORANE (7) - FRACTIONAL 3-CENTER BOND
MARYNICK, DS
LIPSCOMB, WN
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (25) : 8692 - &
[8] SELF-CONSISTENT FIELD AND LOCALIZED ORBITAL STUDY OF 4,5-DICARBAHEXABORANE(8)
MARYNICK, DS
LIPSCOMB, WN
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1972, 94 (25) : 8699 - &
[9] CONVERGENCE IN ORBITAL LOCALIZATION PROCEDURES
MARYNICK, DS
SWITKES, E
[J]. CHEMICAL PHYSICS LETTERS, 1972, 15 (01) : 133 - &
[10] LOCALIZED BONDS IN SCF WAVEFUNCTIONS FOR POLYATOMIC MOLECULES .3. C-H AND C-C BONDS
NEWTON, MD
SWITKES, E
LIPSCOMB, WN
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2645 - &

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