One- and three-parameter density functional theory and high level ab initio theory study of the CH + CH disproportionation reaction

摘要

Complete basis set (CBS) ab initio computational studies were performed with the target being to explore the CH + CH potential energy surface. Several closed and open shell intermediates were located on the potential energy surfaces. Computed enthalpies for the branching reactions, as well as heats of formation are in excellent agreement. Although CBS computed energies are of high quality, this computational study is not capable of predicting the branching product ratio due to fact that neither the MP2 nor the 6-311G(2d,2p) basis set are sufficient to locate the reactant complexes and the transition state structures for the hydrogen and carbon transfer reactions in the reaction complexes. To properly explore the CH + CH potential energy surface a much higher ab initio theory level is required.