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Relaxation in torsional motion of triplet oxirane
- Source :
- Chemical Physics Letters. 62:339-340
- Publication Year :
- 1979
- Publisher :
- Elsevier BV, 1979.
-
Abstract
- The rotational barrier height E rot 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 (T 1 - E (S o ) + E rot value is commensurate with the enthalpy change for the oxirane-forming O( 3 P) + C 2 H 4 reaction, thus providing a rationale for the stereochemical features of the reaction.
Details
- ISSN :
- 00092614
- Volume :
- 62
- Database :
- OpenAIRE
- Journal :
- Chemical Physics Letters
- Accession number :
- edsair.doi...........9310ee8e04471b779621b5964a03d521
- Full Text :
- https://doi.org/10.1016/0009-2614(79)80192-x