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Quantum reactive study of a potential energy surface obtained via genetic algorithm
Author(s) -
Salviano Lucas R.,
Silva Geraldo M. E,
Martins João B. L.,
Gargano Ricardo
Publication year - 2008
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.21619
Subject(s) - potential energy surface , benchmark (surveying) , quantum , quantum annealing , simulated annealing , genetic algorithm , algorithm , quantum chemical , chemistry , materials science , mathematics , physics , mathematical optimization , quantum algorithm , molecule , quantum mechanics , geography , organic chemistry , geodesy
In this work, we performed a quantum reactive study using a new potential energy surface (PES) fitted to the Na + HF → NaF + H reaction. The new PES was obtained using the genetic algorithm optimization technique (GAOT). We calculated the reactive probabilities (RP) of the Na + HF system using the new PES. The GAOT RP are compared with the obtained RP using two other PES found to the Na + HF system: Bond Order 5 (BO5) and the generalized simulated annealing (GSA) PES. We found that the GAOT RP are in excellent agreement with the GSA and BO5 RP. It should be point out that the BO5 RP are considered the benchmark of literature. Therefore, the GAOT is shown to be an appropriate method to fit PES of reactive systems. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008