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Transition structure modeling by intersecting potential energy surfaces
Author(s) -
Jensen Frank
Publication year - 1994
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540151103
Subject(s) - force field (fiction) , potential energy , ab initio , field (mathematics) , energy (signal processing) , potential energy surface , potential field , molecular dynamics , statistical physics , computational chemistry , computer science , chemistry , physics , classical mechanics , mathematics , quantum mechanics , artificial intelligence , geophysics , pure mathematics
A previously proposed method of modeling force field transition structures as the lowest energy structure on the seam of two intersecting potential energy surfaces is improved with respect to the force field expression and the efficiency of the optimization algorithm. Comparison with ab initio and experimental results show that the force field method may have the potential of achieving almost quantitative results. It appears that the results from transition state modeling are currently limited by the accuracy of the underlying force field. © 1994 by John Wiley & Sons, Inc.