Localized bond orbitals and the correlation problem - III. Energy up to the third-order in the zero-differential overlap approximation. Application to σ-electron systems

S. Diner; J. P. Malrieu; F. Jordan; M. Gilbert

doi:10.1007/BF00528246

Localized bond orbitals and the correlation problem - III. Energy up to the third-order in the zero-differential overlap approximation. Application to σ-electron systems

S. Diner, J. P. Malrieu, F. Jordan, M. Gilbert

Research output: Contribution to journal › Article › peer-review

297 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	100-110
Number of pages	11
Journal	Theoretica Chimica Acta
Volume	15
Issue number	2
DOIs	https://doi.org/10.1007/BF00528246
State	Published - Jan 1969
Externally published	Yes

All Science Journal Classification (ASJC) codes

Chiropractics

Access to Document

10.1007/BF00528246

Cite this

@article{9e87f08ce1584d0aa89f3194092cacef,

title = "Localized bond orbitals and the correlation problem - III. Energy up to the third-order in the zero-differential overlap approximation. Application to σ-electron systems",

abstract = "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.",

author = "S. Diner and Malrieu, {J. P.} and F. Jordan and M. Gilbert",

year = "1969",

month = jan,

doi = "10.1007/BF00528246",

language = "English (US)",

volume = "15",

pages = "100--110",

journal = "Theoretical Chemistry Accounts",

issn = "1432-881X",

publisher = "Springer New York",

number = "2",

}

TY - JOUR

T1 - Localized bond orbitals and the correlation problem - III. Energy up to the third-order in the zero-differential overlap approximation. Application to σ-electron systems

AU - Diner, S.

AU - Malrieu, J. P.

AU - Jordan, F.

AU - Gilbert, M.

PY - 1969/1

Y1 - 1969/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0006402974&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0006402974&partnerID=8YFLogxK

U2 - 10.1007/BF00528246

DO - 10.1007/BF00528246

M3 - Article

AN - SCOPUS:0006402974

SN - 1432-881X

VL - 15

SP - 100

EP - 110

JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

IS - 2

ER -

Localized bond orbitals and the correlation problem - III. Energy up to the third-order in the zero-differential overlap approximation. Application to σ-electron systems

Abstract

All Science Journal Classification (ASJC) codes

Access to Document

Other files and links

Fingerprint

Cite this