A comparative molecular orbital study on the low lying singlet and triplet states of ethylene oxide

Paul Mezey, Roy E. Kari, Azucena S. Denes, Imre G. Csizmadia, Ratnakar K. Gosavi, Otto P. Strausz

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

Two cross sections of the energy hypersurface for the ethylene oxide molecule, one involving a ring distortion, the other rotation about the C-C bond, have been studied by the semi-empirical and non-empirical SCF molecular orbital methods. The results indicate a ring distorted equilibrium geometry for the excited states of the molecule and implicate the lowest triplet state as an intermediate in the C2H4+ O(3P)→ ethylene oxide reaction. The results of the various types of calculations are compared.

Original languageEnglish
Pages (from-to)329-338
Number of pages10
JournalTheoretica chimica acta
Volume36
Issue number4
DOIs
Publication statusPublished - Dec 1 1975

Keywords

  • Ethylene oxide
  • Low-lying singlet and triplet states of ∼

ASJC Scopus subject areas

  • Chiropractics

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