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

P. A. Clark, I. Csizmadia

Research output: Contribution to journalArticle

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 - 1972

Fingerprint

Electronic states
butadiene
Electrons
electronics
electrons
interactions
pi-electrons
Excited states
excitation
inclusions
Molecules
1,3-butadiene
molecules
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Ab initio investigation on the σ-π interactions in the electronic states of s-trans-1,3-butadiene. / Clark, P. A.; Csizmadia, I.

In: The Journal of Chemical Physics, Vol. 56, No. 6, 1972, p. 2761-2765.

Research output: Contribution to journalArticle

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