Fitting potential energy surface of reactive systems via genetic algorithm

摘要

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. (C) 2006 Wiley Periodicals, Inc.