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

Jean-Luc Bredas; Jean-Marie André; Joseph Delhalle

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

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

Jean-Luc Bredas, Jean-Marie André, Joseph Delhalle

Unite de recherche en physiologie moleculaire

Résultats de recherche: Contribution à un journal/une revue › Article

Résumé

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.

langue originale	Anglais
Pages (de - à)	237-245
Nombre de pages	9
journal	Journal of Molecular Structure: THEOCHEM
Volume	87
Numéro de publication	3
Les DOIs	https://doi.org/10.1016/0166-1280(82)80003-1
Etat de la publication	Publié - 1982

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10.1016/0166-1280(82)80003-1

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@article{64678272e13a4f96a2427969c516da58,

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 = "Jean-Luc Bredas and Jean-Marie Andr{\'e} and Joseph Delhalle",

year = "1982",

doi = "10.1016/0166-1280(82)80003-1",

language = "English",

volume = "87",

pages = "237--245",

journal = "Journal of Molecular Structure: THEOCHEM",

issn = "0166-1280",

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T1 - Ab initio Hartree-Fock calculations of model polyacetylene chains using a Christoffersen basis set

AU - Bredas, Jean-Luc

AU - André, Jean-Marie

AU - Delhalle, Joseph

PY - 1982

Y1 - 1982

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.

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

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

M3 - Article

SN - 0166-1280

VL - 87

SP - 237

EP - 245

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

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