Abstract
AbstractDetailed reactive cross‐section calculations (J = 0) of the isotopic reactions Na + XF → NaF + X (X = D, T and Mμ) 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 (BO5) 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. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 95: 159–163, 2003
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