Relaxation in torsional motion of triplet oxirane

Otto P. Strausz, Ratnakar K. Gosavi, George R. Demaré, Imre G. Csizmadia

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

The rotational barrier height Erot in the lowest triplet state oxirane molecule was calculated to be 26.3 kcal/mole using a double zeta basis set with partial geometry optimization. This suggest ldrelaxedrd rotation and the computed e(T1- E(So) + Erot value is commensurate with the enthalpy change for the oxirane-forming O(3P) + C2H4 reaction, thus providing a rationale for the stereochemical features of the reaction.

Original languageEnglish
Pages (from-to)339-340
Number of pages2
JournalChemical Physics Letters
Volume62
Issue number2
DOIs
Publication statusPublished - Apr 1 1979

ASJC Scopus subject areas

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

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