Importance of chain-chain interactions on the band gap of trans-polyacetylene as predicted by second-order perturbation theory

Ramiro Pino, Gustavo E. Scuseria

Research output: Contribution to journalArticlepeer-review

41 Scopus citations

Abstract

The Laplace-transformed second-order MØller-Plesset perturbation theory was used for periodic systems in its atomic orbital basis formulation for investigating the geometric structure and band gap of interacting polyacetylene chains. The equilibrium interchain distance and setting angle, along with binding energy between trans-polyacetylene chains were estimated from the first principles. The dependence of the correlation corrected quasiparticle band gap on the interchain and intrachain geometric parameters was also studied. The results show that the gap of the compound structures is reduced with respect to the single chain polymer.

Original languageEnglish (US)
Pages (from-to)8113-8119
Number of pages7
JournalJournal of Chemical Physics
Volume121
Issue number16
DOIs
StatePublished - Oct 22 2004

ASJC Scopus subject areas

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

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