An algorithm for determining dynamically defined reaction paths (DDRP) |
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Authors: | László L. Stachó Miklós I. Bán |
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Affiliation: | (1) Bolyai Institute, József Attila University, Aradi Vértanuk tere 1, H-6720 Szeged, Hungary;(2) Institute of Physical Chemistry, József Attila University, P.O. Box 105, H-6701 Szeged, Hungary |
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Abstract: | Summary A numerically stable and well-parallelizable curve variational algorithm is described for determining tangent curves of vector fields between two given stationary points. In particular, the method is suitable for finding reaction paths and saddle points on potential energy hypersurfaces (PHS). The stability of the procedure is illustrated by an artificial mathematical function, showing phases of following the reaction on the PHS.Dedicated to Professor Zoltán G. Szabó, the great teacher and scientist in reaction kinetics and in many other fields of physical chemistry, on his 84th birthday. |
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Keywords: | Potential energy hypersurface Reaction path Saddle point IRC |
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