METHOD FOR DIRECT DETERMINATION OF LOCALIZED ORBITALS

被引：27

作者：

LEVY, M

NEE, TS

PARR, RG

机构：

[1] UNIV N CAROLINA,DEPT CHEM,CHAPEL HILL,NC 27514

[2] JOHNS HOPKINS UNIV,DEPT CHEM,BALTIMORE,MD 21218

来源：

JOURNAL OF CHEMICAL PHYSICS | 1975年 / 63卷 / 01期

关键词：

D O I：

10.1063/1.431100

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：316 / 318

页数：3

共 22 条

[1] ORBITAL THEORIES OF ELECTRONIC STRUCTURE .2. MOLECULARLY INVARIANT ORBITALS [J].

ADAMS, WH .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (11) :4030-&

[2] ORBITAL THEORIES OF ELECTRONIC STRUCTURE [J].

ADAMS, WH .

JOURNAL OF CHEMICAL PHYSICS, 1962, 37 (09) :2009-&

[3] STUDY OF ETHANE INTERNAL-ROTATION BARRIER [J].

CHRISTIANSEN, PA ;

PALKE, WE .

CHEMICAL PHYSICS LETTERS, 1975, 31 (03) :462-466

[4] LOCALIZED ATOMIC AND MOLECULAR ORBITALS [J].

EDMISTON, C ;

RUEDENBERG, K .

REVIEWS OF MODERN PHYSICS, 1963, 35 (03) :457-&

[5] LOCALIZED CHARGE DISTRIBUTIONS .1. GENERAL THEORY, ENERGY PARTITIONING, AND INTERNAL ROTATION BARRIER IN ETHANE [J].

ENGLAND, W ;

GORDON, MS .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1971, 93 (19) :4649-&

[6]

GILBERT TL, 1964, MOL ORBITALS CHEM PH, P405

[7]

HURLEY AC, 1952, THESIS TRINITY COLLE

[8] BOND-FUNCTION ANALYSIS OF ROTATIONAL BARRIERS - METHANOL [J].

KERN, CW ;

PITZER, RM ;

SOVERS, OJ .

JOURNAL OF CHEMICAL PHYSICS, 1974, 60 (09) :3583-3587

[9] THE MOLECULAR ORBITAL THEORY OF CHEMICAL VALENCY .4. THE SIGNIFICANCE OF EQUIVALENT ORBITALS [J].

LENNARDJONES, J ;

POPLE, JA .

PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1950, 202 (1069) :166-180

[10] TRANSFERABILITY OF ELECTRON PAIRS BETWEEN H2O AND H2O2 [J].

LEVY, M ;

STEVENS, WJ ;

SHULL, H ;

HAGSTROM, S .

JOURNAL OF CHEMICAL PHYSICS, 1974, 61 (05) :1844-1856

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