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A gradient extremal walking algorithm |
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| Authors: | Poul Jørgensen Hans Jørgen A Jensen Trygve Helgaker |
| Institution: | (1) Department of Chemistry, University of Minnesota, 55455 Minneapolis, MN, USA;(2) Institute for Mathematics and its Applications, Department of Chemistry, Minnesota Supercomputer Institute, University of Minnesota, 55455 Minneapolis, MN, USA;(3) Present address: Department of Chemistry, University of Aarhus, DK-8000 Aarhus C, Denmark |
| Abstract: | Gradient extremals define stream beds connecting stationary points on molecular potential energy surfaces. Using this concept we have developed an algorithm to determine transition states. We initiate walks at equilibrium geometries and follow the gradient extremals until a stationary point is reached. As an illustration we have investigated the mechanism for exchange of protons on carbon in methylenimine (H2C=NH) using a multi-reference self-consistent-field wave function. |
| Keywords: | Potential energy surfaces Gradient extremals Reaction paths |
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