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  • 1
    Electronic Resource
    Electronic Resource
    A global strategy for determining reaction paths (1992)
    Springer
    Theoretical chemistry accounts 83 (1992), S. 433-440 
    Details
    ISSN: 1432-2234
    Keywords: Potential energy surface ; IRC ; Saddle point ; Catchment regions
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The aim of this paper is to give a well-parallelizable curve variational method of finding Fukui's IRC and locating saddle points or other stationary points on potential energy surfaces of chemical reactions, based upon Mezey's theory on catchment regions of the gradient field in mass weighted coordinates.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01113066
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    An algorithm for determining dynamically defined reaction paths (DDRP) (1993)
    Springer
    Theoretical chemistry accounts 84 (1993), S. 535-543 
    Details
    ISSN: 1432-2234
    Keywords: Potential energy hypersurface ; Reaction path ; Saddle point ; IRC
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: 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.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01126615
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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