Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 106, Issue 13, Pages 2650-2657Publisher
JOHN WILEY & SONS INC
DOI: 10.1002/qua.21019
Keywords
potential energy surface; Na plus HF reactive system; genetic algorithm
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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.
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