Complete basis set ab initio computational study of triplet oxygen atom reaction with ethane

An extensive computational study of the triplet potential energy surface fo r the oxygen atom reaction with ethylene was investigated. A few singlet re action channels resulting in radical recombination or radical abstraction r eactions were also explored. The feasibility of this reaction in the atmosp here with oxygen atom formed from ozone was discussed. The triplet-singlet energy gaps were evaluated for the products of these reactions. (C) 2000 El sevier Science B.V. All rights reserved.