Molecular vibrations in a gradient extremal path |
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Authors: | Norihiro Shida Jan E. Almlöf Paul F. Barbara |
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Affiliation: | (1) Department of Chemistry, University of Minnesota, 207 Pleasant Street S.E., 55455 Minneapolis, MN, USA |
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Abstract: | Summary The calculation of vibrational states using a gradient extremal path is discussed. Gradient extremal paths are defined by local criteria, which lead to stable solutions. This has certain advantages in comparison with a steepest-descent path, which is often difficult to determine accurately. For cases where a reaction path formalism is applicable, a path based on the gradient extremal concept gives results in close agreement with those obtained using traditional steepest-descent methods. We present algorithms for carrying out such calculations and also give some numerical results. |
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Keywords: | Gradient extremal path Molecular vibrations Reaction path Reaction coordinate |
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