SYMMETRY DILEMMAS IN AB-INITIO SCF STUDIES OF ALLYL RADICAL AND ETHYLENE

被引：43

作者：

MCKELVEY, JM

BERTHIER, G

机构：

[1] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA

[2] ECOLE NORM SUPER JEUNES FILLES,CHIM LAB,F-92120 MONTROUGE,FRANCE

[3] INST BIOL PHYSICO CHIM,BIOCHIM THEORIQUE LAB,F-75005 PARIS,FRANCE

来源：

CHEMICAL PHYSICS LETTERS | 1976年 / 41卷 / 03期

关键词：

D O I：

10.1016/0009-2614(76)85397-3

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：476 / 481

页数：6

共 36 条

[21] On the Hartree-Fock problem [J].

Musher, J. I. .

CHEMICAL PHYSICS LETTERS, 1970, 7 (04) :397-403

[22] COMPLEX AND UNRESTRICTED HARTREE-FOCK WAVEFUNCTIONS [J].

OSTLUND, NS .

JOURNAL OF CHEMICAL PHYSICS, 1972, 57 (07) :2994-&

[23] STABILITY CONDITIONS FOR SOLUTIONS OF HARTREE-FOCK EQUATIONS FOR ATOMIC AND MOLECULAR SYSTEMS .2. SIMPLE OPEN-SHELL CASE [J].

PALDUS, J ;

CIZEK, J .

JOURNAL OF CHEMICAL PHYSICS, 1970, 52 (06) :2919-&

[24] STABILITY CONDITIONS FOR SOLUTIONS OF HARTREE-FOCK EQUATIONS FOR ATOMIC AND MOLECULAR SYSTEMS .4. STUDY OF DOUBLET STABILITY FOR ODD LINEAR POLYENIC RADICALS [J].

PALDUS, J ;

CIZEK, J .

JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (06) :2293-&

[25] Stability conditions for the solutions of the Hartree-Fock equations for the simple open-shell case [J].

Paldus, J. ;

Cizek, J. .

CHEMICAL PHYSICS LETTERS, 1969, 3 (01) :1-3

[26]

PALDUS J, 1970, J POLYMER SCI C, V1, P99

[27] A SEMI-EMPIRICAL THEORY OF THE ELECTRONIC SPECTRA AND ELECTRONIC STRUCTURE OF COMPLEX UNSATURATED MOLECULES .1. [J].

PARISER, R ;

PARR, RG .

JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (03) :466-471

[28] A SEMI-EMPIRICAL THEORY OF THE ELECTRONIC SPECTRA AND ELECTRONIC STRUCTURE OF COMPLEX UNSATURATED MOLECULES .2. [J].

PARISER, R ;

PARR, RG .

JOURNAL OF CHEMICAL PHYSICS, 1953, 21 (05) :767-776

[29] SELF-CONSISTENT ORBITALS FOR RADICALS [J].

POPLE, JA ;

NESBET, RK .

JOURNAL OF CHEMICAL PHYSICS, 1954, 22 (03) :571-572

[30] STABILITY OF SELF-CONSISTENT SYMMETRIES IN ATOMIC THEORY - CASES OF NE, F-, AND O- [J].

PRAT, RF .

PHYSICAL REVIEW A, 1972, 6 (05) :1735-&

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