화학공학소재연구정보센터
Journal of Chemical Physics, Vol.109, No.10, 4028-4034, 1998
The generator coordinate method for a reaction coordinate coupled to a harmonic oscillator bath
This paper investigates the usefulness of the generator coordinate method (GCM) for treating the dynamics of a reaction coordinate coupled to a bath of harmonic degrees of freedom. Models for the unimolecular dissociation and isomerization process (proton transfer) are analyzed. The GCM results, presented in analytical form, provide a very good description and are compared to other methods Like the basis set method and multiconfiguration time dependent self-consistent field.