Quasiclassical trajectory calculations of isotopic reactions Na+XF -> NaF+X (X=D,T and M-mu) on two different potential energy surfaces

摘要

Detailed reactive cross-section calculations (J = 0) of the isotopic reactions Na + XF --> NaF + X (X = D, T and M-mu) using classical trajectories at 10 collision energy values are done using two different potential energy surfaces (PES): the generalized simulated annealing (GSA) PES and the bond order 5 (1305) PES. This study shows that the quality of the GSA PES is comparable to that of the BO5 PES and that the reactivity of the Na + HF --> NaF + H reaction is a sensitive function to the mass of isotopic variants of the hydrogen atom, as was expected. (C) 2003 Wiley Periodicals, Inc. [References: 17]