Physics – Computational Physics
Scientific paper
2005-11-14
Physics
Computational Physics
10 pages, 5 figures and 2 tables
Scientific paper
In this work, we present a new fitting of the Na+HF potential energy surface (PES) utilizing a new optmization method based in Genetic Algorithm. Topology studies, such as isoenergetic contours and Minimum Energy Path(MEP), show that the quality of this new PES is comparable to the best PES of literature. These facts, suggests that this new approach can be utilized as new tool to fit PES of reactive systems.
da Cunha Wiliam Ferreira
Gargano Ricardo
Roncaratti Luiz Fernando
Silva Geraldo Magela e.
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