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

摘要

An extensive computational study of the triplet potential energy surface for the oxygen atom reaction with ethylene was investigated. A few singlet reaction channels resulting in radical recombination or radical abstraction reactions were also explored. The feasibility of this reaction in the atmosphere with oxygen atom formed form ozone was discussed. The triplet-singlet energy gaps were evaluated for the products of these reactions.