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Search for saddle points of energy hypersurfaces using a multi-dimensional space of “guiding” coordinates

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Abstract

For the determination of saddle points (SPs) of adiabatic potential surfaces a novel method denning a “pseudo reaction path” (PRP) is presented. The PRP consists of two components, the one is being the function of some selected “guiding” coordinates and the other is depending on the remaining ones. The tangent components of the PRP are parallel and antiparallel to the normals of the tangential planes of the equipotential surfaces defined by the two groups of coordinates. PRPs starting from points in an appropriately chosen domain of the configurational space arrive at the SP.

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Authors and Affiliations

  1. Institute of General and Physical Chemistry, Attila József University, P.O. Box 105, H-6701, Szeged, Hungary

    Imre Bálint & Miklós I. Bán

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  1. Imre Bálint
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  2. Miklós I. Bán
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Bálint, I., Bán, M.I. Search for saddle points of energy hypersurfaces using a multi-dimensional space of “guiding” coordinates. Theoret. Chim. Acta 63, 255–268 (1983). https://doi.org/10.1007/BF00569250

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  • DOI: https://doi.org/10.1007/BF00569250

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