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arxiv: physics/0511131 · v1 · pith:OEXZBNZP · submitted 2005-11-14 · physics.comp-ph

Fitting potential energy surface of reactive system via genetic algorithm

Wiliam Ferreira da Cunha , Luiz Fernando Roncaratti , Ricardo Gargano , Geraldo Magela e Silva This is my paper

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classification physics.comp-ph
keywords energyalgorithmfittinggeneticpotentialreactivesurfaceapproach
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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.

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