Fitting potential energy surface of reactive system via genetic algorithm

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

Fitting potential energy surface of reactive system via genetic algorithm

Authors

da Cunha, Wiliam Ferreira

Roncaratti, Luiz Fernando

Gargano, Ricardo

Silva, Geraldo Magela e

Description

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.
10 pages, 5 figures and 2 tables