%0 Journal Article
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%@nexthigherunit 8JMKD3MGPCW/3ET2RFS
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%@resumeid 8JMKD3MGP5W/3C9JJ2S
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%3 vilela-quasi.pdf
%X 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.
%8 Jun.
%N 5
%T Quasi-classical dynamical properties and reaction rate of the Na+HF system on two different potential energy surfaces
%@secondarytype PRE PI
%K Na plus HF reactive process, potential energy surface, quasi-classical trajectory, reaction rate, transition state theory / CHANGING REAGENT ENERGY, EXCITATION, DEPENDENCE.
%@group
%@group
%@group LAP-INPE-MCT-BR
%@copyholder SID/SCD
%@secondarykey INPE-13716-PRE/8909
%@issn 0020-7608
%2 sid.inpe.br/iris@1916/2005/06.23.17.57.03
%@affiliation Universidade de Brasília (UNB)
%@affiliation Universidade de Brasilia (UNB)
%@affiliation Instituto Nacional de Pesquisas Espaciais (INPE)
%@project Desenvolvimento de mecanismos cinéticos e superficiais para crescimento de nitreto de boro
%B International Journal of Quantum Chemistry
%P 695-702
%4 sid.inpe.br/iris@1916/2005/06.23.17.57
%D 2005
%@documentstage not transferred
%V 103
%A Vilela,  A. F. A,
%A Gargano,  R.,
%A Barreto, Patricia Regina Pereira,
%@dissemination WEBSCI; PORTALCAPES; COMPENDEX.
%@area FISPLASMA