An FSGO-CO study of the long-range effects on calculated conformational stability and on one-electron levels of polyethylene

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

doi:10.1016/0301-0104(80)85173-1

An FSGO-CO study of the long-range effects on calculated conformational stability and on one-electron levels of polyethylene

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 FSGO-CO calculations on two conformations of polyethylene demonstrate the importance of taking long-range coulombic interactions into account. The FSGO basis set proves to be useful for semi-quantitative predictions on geometries and electronic structures of saturated hydrocarbon polymers. A comparison between the valence XPS spectrum of polyethylene and the computed electronic density of states is reported.

langue originale	Anglais
Pages (de - à)	109-118
Nombre de pages	10
journal	Chemical physics
Volume	45
Numéro de publication	1
Les DOIs	https://doi.org/10.1016/0301-0104(80)85173-1
Etat de la publication	Publié - 1980

Accès au document

10.1016/0301-0104(80)85173-1

Contient cette citation

@article{cfa72df6e687460189992a92294f57e8,

title = "An FSGO-CO study of the long-range effects on calculated conformational stability and on one-electron levels of polyethylene",

abstract = "Ab initio FSGO-CO calculations on two conformations of polyethylene demonstrate the importance of taking long-range coulombic interactions into account. The FSGO basis set proves to be useful for semi-quantitative predictions on geometries and electronic structures of saturated hydrocarbon polymers. A comparison between the valence XPS spectrum of polyethylene and the computed electronic density of states is reported.",

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

year = "1980",

doi = "10.1016/0301-0104(80)85173-1",

language = "English",

volume = "45",

pages = "109--118",

journal = "Chemical physics",

issn = "0301-0104",

publisher = "Elsevier",

number = "1",

}

TY - JOUR

T1 - An FSGO-CO study of the long-range effects on calculated conformational stability and on one-electron levels of polyethylene

AU - Bredas, Jean-Luc

AU - André, Jean-Marie

AU - Delhalle, Joseph

PY - 1980

Y1 - 1980

N2 - Ab initio FSGO-CO calculations on two conformations of polyethylene demonstrate the importance of taking long-range coulombic interactions into account. The FSGO basis set proves to be useful for semi-quantitative predictions on geometries and electronic structures of saturated hydrocarbon polymers. A comparison between the valence XPS spectrum of polyethylene and the computed electronic density of states is reported.

AB - Ab initio FSGO-CO calculations on two conformations of polyethylene demonstrate the importance of taking long-range coulombic interactions into account. The FSGO basis set proves to be useful for semi-quantitative predictions on geometries and electronic structures of saturated hydrocarbon polymers. A comparison between the valence XPS spectrum of polyethylene and the computed electronic density of states is reported.

U2 - 10.1016/0301-0104(80)85173-1

DO - 10.1016/0301-0104(80)85173-1

M3 - Article

SN - 0301-0104

VL - 45

SP - 109

EP - 118

JO - Chemical physics

JF - Chemical physics

IS - 1

ER -

An FSGO-CO study of the long-range effects on calculated conformational stability and on one-electron levels of polyethylene

Résumé

Accès au document

Empreinte digitale

Contient cette citation