THE INSERTION REACTION OF SINGLET METHYLENE WITH MOLECULAR HYDROGEN
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Date
1976
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Publisher
Ohio State University
Abstract
The $CH_{2}(^{1}A_{1}) + H_{2} \rightarrow CH_{4}$ reaction has been suggested as the prototype for the Insertion reactions of singlet methylene with saturated hydrocarbons. In the present research, we have studied this potential energy surface in some detail. Previous work has indicated that the least motion path has a large barrier, approximately 27 kcal/mole, associated with it. Here we present the results of an investigation of reaction pathways of lower symmetry. Non-empirical electronic structure theory has been used in the large scale configuration interaction studies The results may be compared with earlier semi empirical studies of the $CH_{2}(^{1}A_{1}) + CH_{4} \rightarrow C_{2}H_{6}$ potential energy surface.
Description
Author Institution: Lawrence Livermore Laboratory, University of California; Department of Chemistry, University of California