SCF and electron correlation studies on structures and harmonic in-plane force fields of ethylene, trans 1,3-butadiene, and all-trans 1,3,5-hexatriene

P. G. Szalay, A. Karpfen, H. Lischka

Research output: Contribution to journalArticle

53 Citations (Scopus)

Abstract

Equilibrium structures and in-plane harmonic force fields of ethylene, trans 1,3-butadiene, and all-trans 1,3,5-hexatriene were investigated with the aid of ab initio Hartree-Fock (SCF) calculations applying basis sets of DZ+P and TZ+P quality. The most interesting parts of the force fields, namely those involving stretching vibrations of the conjugated carbon backbone, were subsequently reevaluated including electron correlation at the coupled pair functional (CPF) level. We demonstrate that electron correlation has a significant influence not only on the degree of bond alternation in the ground state equilibrium structure but simultaneously leads to an increase in absolute value of all off-diagonal stretch-stretch coupling constants within the carbon backbone.

Original languageEnglish
Pages (from-to)3530-3538
Number of pages9
JournalThe Journal of Chemical Physics
Volume87
Issue number6
DOIs
Publication statusPublished - Jan 1 1987

ASJC Scopus subject areas

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

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