The intrinsic reaction coordinate approach in polyatomic reaction dynamics

Abstract

The intrinsic reaction coordinate (mc) approach in polyatomic reaction dynamics is investigated based on “vibrational frequency (VF) correlation diagrams” which demonstrate the frequency changes of the vibrational modes normal to the IRC. Ab initio calculations of the correlation diagrams for the chemically reacting systems, CH3 + H2 CH4 + H and the decomposition of formic acid, are performed and the qualitative features of the reaction dynamics are discussed.