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Quasiclassical trajectory calculations of isotopic reactions Na + XF → NaF + X ( X = D , T and M μ ) on two different potential energy surfaces
Author(s) -
Vilela Alessandra F. A.,
Gargano Ricardo,
Mundim Kleber C.,
Soares Neto J. J.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10667
Subject(s) - chemistry , kinetic isotope effect , reactivity (psychology) , atomic physics , hydrogen , quantum , computational chemistry , deuterium , physics , quantum mechanics , organic chemistry , medicine , alternative medicine , pathology
Detailed reactive cross‐section calculations ( J = 0) of the isotopic reactions Na + XF → NaF + X ( X = D, T and M μ ) 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