van der Waals Interactions in the Cl+HD Reaction

摘要

The van der Waals forces in the entrance valley of the Cl+HD reaction are shown here to play a decisive role in the reaction's dynamics. Exact quantum mechanical calculations of reactive scattering on a potential energy surface without Cl-HD van der Waals forces predict that the HCL and DCL products will be produced almost equally, whereas the same calculations on a new ab initio potential energy surface with van der Waals forces show a strong preference for the production of DCL.