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Calculation of long time classical trajectories: algorithmic treatment and applications for molecular systems


Reference:

Schwetlick, H. and Zimmer, J., 2009. Calculation of long time classical trajectories: algorithmic treatment and applications for molecular systems. Journal of Chemical Physics, 130 (12), 124106.

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    http://link.aip.org/link/?JCPSA6/130/124106/1

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    Abstract

    We study the problem of finding a path that joins a given initial state with a final one, where the evolution is governed by classical (Hamiltonian) dynamics. A new algorithm for the computation of long time transition trajectories connecting two configurations is presented. In particular, a strategy for finding transition paths between two stable basins is established. The starting point is the formulation of the equation of motion of classical mechanics in the framework of Jacobi's principle; a shortening procedure inspired by Birkhoff's method is then applied to find geodesic solutions. Numerical examples are given for Muller's potential and the collinear reaction H-2+H -> H+H-2.

    Details

    Item Type Articles
    CreatorsSchwetlick, H.and Zimmer, J.
    DOI10.1063/1.3096294
    Related URLs
    URLURL Type
    http://www.bath.ac.uk/math-sci/bics/preprints/BICS08_18.pdfFree Full-text
    Uncontrolled Keywordshydrogen neutral, jacobian matrices, hydrogen neutral atoms, reaction kinetics theory, molecules, atom-molecule reactions
    DepartmentsFaculty of Science > Mathematical Sciences
    Publisher StatementZimmer_JCP_2009_130_124106.pdf: Copyright (2009) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Schwetlick, H. and Zimmer, J., 2009. Calculation of long time classical trajectories: Algorithmic treatment and applications for molecular systems. Journal of Chemical Physics, 130 (12), 124106 and may be found at http://dx.doi.org/10.1063/1.3096294
    RefereedYes
    StatusPublished
    ID Code14017

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