LOCALIZED BOND ORBITALS AND CORRELATION PROBLEM .3. ENERGY UP TO THIRD-ORDER IN ZERO-DIFFERENTIAL OVERLAP APPROXIMATION . APPLICATION TO SIGMA-ELECTRON SYSTEMS

被引：414

作者：

DINER, S

MALRIEU, JP

JORDAN, F

GILBERT, M

机构：

[1] Institut de Biologie Physico-Chimique, Laboratoire de Biochimie Quantique associé au C.N.R.S., Paris 5è, 13, rue P. et M. Curie

来源：

THEORETICA CHIMICA ACTA | 1969年 / 15卷 / 02期

关键词：

D O I：

10.1007/BF00528246

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：

Formulas are given allowing the calculation of electronic molecular energy up to the third-order in a perturbation theory using fully localized bond orbitals with zero differential overlap between them. The method is applied to small molecules using the CNDO approximations of Pople and Segal. © 1969 Springer-Verlag.

引用

页码：100 / &

共 19 条

[11] JORDAN F, 1969, THEORET CHIM ACTA BE, V15, P100
[12] UNIFORM LOCALIZATION OF ATOMIC AND MOLECULAR ORBITALS .I.
MAGNASCO, V
PERICO, A
[J]. JOURNAL OF CHEMICAL PHYSICS, 1967, 47 (03) : 971 - &
[13] LOCALIZED BOND ORBITALS AND CORRELATION PROBLEM .2. APPLICATION TO PI-ELECTRON SYSTEMS
MALRIEU, JP
CLAVERIE, P
DINER, S
[J]. THEORETICA CHIMICA ACTA, 1969, 13 (01): : 18 - &
[14] CONSTRUCTION OF HYBRID ORBITALS
MURRELL, JN
[J]. JOURNAL OF CHEMICAL PHYSICS, 1960, 32 (03) : 767 - 770
[15] APPROXIMATE SELF-CONSISTENT MOLECULAR ORBITAL THEORY .3. CNDO RESULTS FOR AB2 AND AB3 SYSTEMS
POPLE, JA
SEGAL, GA
[J]. JOURNAL OF CHEMICAL PHYSICS, 1966, 44 (09) : 3289 - &
[16] POPLE JA, 1955, P PHYSIC SOC LOND A, V81
[17] SOVERS JJ, 1968, J CHEM PHYSICS, V49, P2592
[18] A stationary principle for discontinuous trial functions and a framework for zero-differential-overlap theories of electronic structure
Weare, J. H.
Parr, R. G.
[J]. CHEMICAL PHYSICS LETTERS, 1967, 1 (09) : 349 - 350
[19] [No title captured]

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