Accurate 3D quantum calculations for zero total angular momentum are presented for the H + H2 and D + H2 reactions utilizing both the Liu-Siegbahn-Truhlar-Horowitz (LSTH) potential energy surface (PES) and the double many-body expansion (DMBE) PES. The APH formulation of reactive scattering is employed, and the adiabatic basis (surface) functions are calculated by using the discrete variable representation (DVR) method. The DMBE PES was found to be more reactive than the LSTH PES for both reactions, in accord with its lower classical barrier height.
ASJC Scopus subject areas
- Physical and Theoretical Chemistry