MCSCF study of polaron- and bipolaron-like defects in small all-trans conjugated polyenes

Hugo O. Villar, Michel Dupuis

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

A Multiconfigurational Self-Consistent Field study of neutral, singly and doubly ionized C4H6, C6H8, C8H10, and C10H12 as model systems for polaron and bipolaron defects in polyacetylene has been carried out. In all computations a double zeta quality basis set was used. The post-Hartree-Fock computations were carried out in the complete active π subspace and the fully optimized structures are reported. Comparison with SCF results reveals that the inclusion of electron correlation attenuates the double bond/single bond alternancy in conjugated polyenes as well as the charge waves associated with the cations.

Original languageEnglish
Pages (from-to)155-163
Number of pages9
JournalTheoretica Chimica Acta
Volume83
Issue number1-2
DOIs
Publication statusPublished - Jan 1992

Fingerprint

Polyacetylenes
Polyenes
Gene Conversion
self consistent fields
Cations
Electrons
Electron correlations
Defects
polyacetylene
defects
inclusions
cations
electrons
single bond

Keywords

  • All-trans conjugated polyenes
  • Polaron- and bipolaron-like defects
  • Polyenes, all trans conjugated

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

MCSCF study of polaron- and bipolaron-like defects in small all-trans conjugated polyenes. / Villar, Hugo O.; Dupuis, Michel.

In: Theoretica Chimica Acta, Vol. 83, No. 1-2, 01.1992, p. 155-163.

Research output: Contribution to journalArticle

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