Ab initio investigation on the σ-π interactions in the electronic states of s-trans-1,3-butadiene

P. A. Clark, I. G. Csizmadia

Research output: Article

6 Citations (Scopus)

Abstract

Interactions among sigma and pi electrons in the excited electronic states of the conjugated organic molecule s-trans-1,3-butadiene have been investigated by means of ab initio CI calculations. The results are compared with ab initio CI calculations including v electrons only and also with various semiempirical CI calculations. It is found that the inclusion of a electron excitations has an appreciable effect on the lowering of the energies of those excited states which are predominantly π electronic states.

Original languageEnglish
Pages (from-to)2761-2765
Number of pages5
JournalThe Journal of Chemical Physics
Volume56
Issue number6
Publication statusPublished - dec. 1 1972

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ASJC Scopus subject areas

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

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