Vibrational mode analysis for the multi-channel reaction of CH 3CCH+H

Abstract

All species involved in the multi-channel reaction of CH 3CCH with H have been investigated using density functional theory. The molecular geometries for various species are optimized employing B3LYP method implementing 6-311++G** basis sets. The potential energy surface is drawn out for this reaction. The vibrational mode analysis is used to elucidate the relationships of the transition states, intermediate and the products. The extensive investigation shows that the reaction mechanism is reliable.