We present a new fitting of the Na+HF potential energy surface (PES) using a new optimization method based on 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 suggest that this new approach can be used as a new tool to fit PES of reactive systems. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2006

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Volume106, Issue13

Special Issue:Proceedings of the XIII Brazilian Symposium of Theoretical Chemistry

2006

Pages 2650-2657

Fitting potential energy surface of reactive systems via genetic algorithm

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Fitting potential energy surface of reactive systems via genetic algorithm

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