Fitting potential energy surface of reactive system via genetic algorithm

Geraldo Magela e Silva; Luiz Fernando Roncaratti; Ricardo Gargano; Wiliam Ferreira da Cunha

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Fitting potential energy surface of reactive system via genetic algorithm

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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

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.

Fitting potential energy surface of reactive system via genetic algorithm

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