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

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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 originaleAnglais
Pages (de - à)109-118
Nombre de pages10
journalChemical physics
Volume45
Numéro de publication1
Les DOIs
Etat de la publicationPublié - 1980

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