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

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)237-245
Number of pages9
JournalJournal of Molecular Structure: THEOCHEM
Volume87
Issue number3
DOIs
StatePublished - Jan 1 1982

ASJC Scopus subject areas

  • Biochemistry
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Ab initio Hartree-Fock calculations of model polyacetylene chains using a Christoffersen basis set'. Together they form a unique fingerprint.

Cite this