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

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....

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Bibliographic Details
Published inChemical physics Vol. 45; no. 1; pp. 109 - 118
Main Authors Brédas, J.L., André, J.M., Delhalle, J.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 1980
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Summary: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.
ISSN:0301-0104
DOI:10.1016/0301-0104(80)85173-1