APPLICATION OF EXTENDED SEPARATED PAIR THEORY TO PI-ELECTRONS OF TRANS-BUTADIENE WITHOUT ZERO DIFFERENTIAL OVERLAP APPROXIMATION

被引：23

作者：

KAPUY, E

机构：

来源：

THEORETICA CHIMICA ACTA | 1968年 / 12卷 / 05期

关键词：

D O I：

10.1007/BF00525917

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：397 / &

共 23 条

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[2] DIRECT CALCULATION OF APPROXIMATE NATURAL ORBITALS AND NATURAL EXPANSION COEFFICIENTS OF ATOMIC AND MOLECULAR ELECTRONIC WAVEFUNCTIONS .2. DECOUPLING OF PAIR EQUATIONS AND CALCULATION OF PAIR CORRELATION ENERGIES FOR BE AND LIH GROUND STATES [J].

AHLRICHS, R ;

KUTZELNI.W .

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[3] AB INITIO CALCULATIONS ON SMALL HYDRIDES INCLUDING ELECTRON CORRELATION .I. BEH2 MOLECULE IN ITS GROUND STATE [J].

AHLRICHS, R ;

KUTZELNI.W .

THEORETICA CHIMICA ACTA, 1968, 10 (05) :377-&

[4] USE OF PERTURBATION METHODS FOR STUDY OF EFFECTS OF CONFIGURATION INTERACTION .2. VARIATION OF SECOND ORDER ENERGY CORRECTION IN SERIES OF LINEAR POLYENES AND POLYACENCS [J].

DINER, S ;

MALRIEU, JP ;

CLAVERIE, P .

THEORETICA CHIMICA ACTA, 1967, 8 (05) :390-&

[5] STUDY OF SEPARATED ELECTRON PAIRS IN LIH MOLECULE [J].

EBBING, DD ;

HENDERSON, RC .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (06) :2225-+

[6] ON A LOCALISED GROUP MODEL FOR N-ELECTRON SYSTEMS [J].

KAPUY, E .

PHYSICS LETTERS, 1962, 1 (06) :205-206

[7] EXTENSION OF SEPARATED PAIR THEORY [J].

KAPUY, E .

THEORETICA CHIMICA ACTA, 1966, 6 (04) :281-&

[8]

KAPUY E, 1960, ACTA PHYS ACAD SCI H, V12, P351

[9]

KAPUY E, 1962, ACTA PHYSIC ACAD SCI, V15, P147

[10]

LYCOS PG, 1956, J CHEM PHYS, V24, P1166

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