A CNDO/2 Calculation on the Reaction of Ground State Oxygen Atoms with Olefins
- 15 January 1974
- journal article
- Published by Canadian Science Publishing in Canadian Journal of Chemistry
- Vol. 52 (2) , 287-290
- https://doi.org/10.1139/v74-045
Abstract
A molecular orbital study within the framework of the CNDO/2 method has been made of the reactions of ground state oxygen atoms with olefins. Calculated excitation energies confirm the existence of a certain correlation between those and the logarithm of the reaction rate constants. The location of minima in the simplified potential energy surfaces computed appear to correspond to the reaction intermediates suggested previously.Keywords
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