An ab initio dynamic study of H2COH -->H3CO and SiH4-->SiH2+H2 reactions

Abstract

Ab initio calculations have been performed for a doublet H₂COH -->H₃CO and a singlet system of SiH₄-->H₂+H₂ reactions. Geometry optimization including frequency analysis have been accomplished at the HF/6-31G(d) level of theory for reactants, transition states (TS), and products of the reactions studied. The physico-chemical properties of the compounds including zero-point energy, multiplicity, dipole moment, and point group symmetries have been calculated at the same level of theory. Upon obtaining TS geometry, the reaction paths following for the reactions have been generated with the IRC keyword and the TS structures have been confirmed to belong to the reactions desired. The activation energies and the formation of reaction have been calculated by using the total energy graph along the IRC reaction coordinate. The reaction paths generated by the program exhibit the exothermic/endothermic characteristics of the reactions.