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Fitting Potential Energy Surface of Reactive System via Genetic Algorithm by da Cunha, Wiliam Ferreira; Roncaratti, Luiz Fernando; Gargano, Ricardo; Silva, Geraldo Magela e is a scholarly article available to read on EtoBox.

What is Fitting Potential Energy Surface of Reactive System via Genetic Algorithm about?

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.

Author

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

Published

2005

Language

EN