Ab initio Hartree-Fock calculations of model polyacetylene chains using a Christoffersen basis set

J. L. Brédas; J. M. André; J. Delhalle

doi:10.1016/0166-1280(82)80003-1

Ab initio Hartree-Fock calculations of model polyacetylene chains using a Christoffersen basis set

J. L. Brédas^*, J. M. André, J. Delhalle

^*Corresponding author for this work

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

7 Scopus citations

Abstract

Ab initio crystal orbital calculations using a Christoffersen basis set have been performed on the relative stabilities of model polyacetylene chains. Results indicate the all-trans isomer as the most stable. Among the cis structures, the cis-transoid backbone is very slightly preferred to the trans-cisoid backbone.

Original language	English (US)
Pages (from-to)	237-245
Number of pages	9
Journal	Journal of Molecular Structure: THEOCHEM
Volume	87
Issue number	3
DOIs	https://doi.org/10.1016/0166-1280(82)80003-1
State	Published - May 1982
Externally published	Yes

ASJC Scopus subject areas

Biochemistry
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1016/0166-1280(82)80003-1

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title = "Ab initio Hartree-Fock calculations of model polyacetylene chains using a Christoffersen basis set",

abstract = "Ab initio crystal orbital calculations using a Christoffersen basis set have been performed on the relative stabilities of model polyacetylene chains. Results indicate the all-trans isomer as the most stable. Among the cis structures, the cis-transoid backbone is very slightly preferred to the trans-cisoid backbone.",

author = "Br{\'e}das, {J. L.} and Andr{\'e}, {J. M.} and J. Delhalle",

year = "1982",

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AU - Brédas, J. L.

AU - André, J. M.

AU - Delhalle, J.

PY - 1982/5

Y1 - 1982/5

N2 - Ab initio crystal orbital calculations using a Christoffersen basis set have been performed on the relative stabilities of model polyacetylene chains. Results indicate the all-trans isomer as the most stable. Among the cis structures, the cis-transoid backbone is very slightly preferred to the trans-cisoid backbone.

AB - Ab initio crystal orbital calculations using a Christoffersen basis set have been performed on the relative stabilities of model polyacetylene chains. Results indicate the all-trans isomer as the most stable. Among the cis structures, the cis-transoid backbone is very slightly preferred to the trans-cisoid backbone.

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U2 - 10.1016/0166-1280(82)80003-1

DO - 10.1016/0166-1280(82)80003-1

M3 - Article

AN - SCOPUS:0542366306

SN - 0166-1280

VL - 87

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JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 3

ER -

Ab initio Hartree-Fock calculations of model polyacetylene chains using a Christoffersen basis set

Abstract

ASJC Scopus subject areas

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