Complete basis set ab initio exploring potential energy surface for triplet oxygen reaction with ethylene

摘要

An extensive complete basis set ab initio computational study was performed with the target of exploring the triplet-oxygen-atom-ethylene potential enegy surface. Two initial reaction paths were studied: one is the formation of triplet-oxygen-ethylene adduct and the other is the hydrogen radical abstraction from ethylene by the triplet oxygen atom. For both of these reaction pathways energy profiles were evaluated with further study of the decomposition processes of the resulting intermediates. The feasibility of some reaction pathways was discussed with a proposed mechanism for the decomposition reaction. 1999 Elsevier Science B.V. All rights reserved.