Abstract
Large-scale multireference configuration interaction (MRD-CI) calculations in a flexible atomic orbital (AO) basis are employed to study the reaction of C 2 H 4 with CH 2 in its first triplet and singlet state.The minimum energy path (MEP) of both reactions is calculated, a different mechanism are discussed. To examine the possible participation of the singlet state in the overall reaction starting from the triplet channel and terminating in the singlet-state c-C 3 H 6 , various cuts through both hypersurfaces are calculated
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