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Theoretica chimica acta

, Volume 36, Issue 4, pp 329–338 | Cite as

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
Commentationes

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.

Key words

Ethylene oxide Low-lying singlet and triplet states of ∼ 

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Copyright information

© Springer-Verlag 1975

Authors and Affiliations

  • Paul Mezey
    • 1
  • Roy E. Kari
    • 1
  • Azucena S. Denes
    • 2
  • Imre G. Csizmadia
    • 2
  • Ratnakar K. Gosavi
    • 3
  • Otto P. Strausz
    • 3
  1. 1.Department of ChemistryLaurentian UniversitySudbury
  2. 2.Department of ChemistryUniversity of TorontoToronto 5
  3. 3.Department of ChemistryUniversity of AlbertaEdmonton

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