Quasiclassical trajectory calculations of isotopic reactions  Na  +  XF  →  NaF  +  X  ( X  =  D ,  T  and  M  μ ) on two different potential energy surfaces | Zendy

Vilela Alessandra F. A. | Zendy; Gargano Ricardo | Zendy; Mundim Kleber C. | Zendy; Soares Neto J. J. | Zendy

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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

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