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

Jean-Luc Bredas*, J. M. André, J. Delhalle

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)109-118
Number of pages10
JournalChemical Physics
Volume45
Issue number1
DOIs
StatePublished - Jan 1 1980

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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