Quasi-classical dynamical properties and reaction rate of the Na+HF system on two different potential energy surfaces

摘要

Detailed dynamical properties and reaction rate calculations for the ground-state Na + HF -> NaF + H reaction are carried out using two different potential energy surfaces (PES): generalized simulated annealing PES (GSA PES) and bond order 5 PES (1305 PES). These studies show that the quality and efficacy of the GSA PES are comparable to the best PES (BO5 PES) found in the literature. (c) 2005 Wiley Periodicals, Inc.