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Digitale Medien

An algorithm for determining dynamically defined reaction paths (DDRP) (1993)

Stachó, László L. ; Bán, Miklós I.

Springer

Theoretical chemistry accounts 84 (1993), S. 535-543

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Details

ISSN: 1432-2234

Schlagwort(e): Potential energy hypersurface ; Reaction path ; Saddle point ; IRC

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01126615

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