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Dynamical properties and thermal rate coefficients for the Na + HF reaction using genetic algorithm
Author(s) -
Antunes Adoniel W. S.,
Ferreira Da Cunha Wiliam,
Magela E Silva Geraldo,
Martins João B. L.,
Gargano Ricardo
Publication year - 2010
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.22152
Subject(s) - thermal , quantum , transition state theory , genetic algorithm , scattering , potential energy surface , chemistry , state (computer science) , transition state , quantum chemical , statistical physics , thermodynamics , algorithm , physics , computational chemistry , quantum mechanics , reaction rate constant , molecule , kinetics , mathematics , mathematical optimization , catalysis , organic chemistry
The genetic algorithm optimization technique (GAOT) was used to build a new potential energy surface (PES) to the Na + HF → NaF + H reaction. Quasi‐Classical Trajectories and Transition State Theory methods were used to obtain the dynamical properties and thermal rate coefficients (TRCs), respectively, of this new PES. These features were compared with the dynamical properties and TRCs available in the literature. It was found that the GAOT PES agrees very well with other PESs, in which the maximum difference found is smaller than 1.0 Å 2 for the cross‐sections. These results endow the GAOT approach as a method to build PESs of reactive scattering processes. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010