Projects per year
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 H2+H > H+H2.
Original language  English 

Article number  124106 
Number of pages  11 
Journal  Journal of Chemical Physics 
Volume  130 
Issue number  12 
Early online date  23 Mar 2009 
DOIs  
Publication status  Published  28 Mar 2009 
Keywords
 hydrogen neutral
 Jacobian matrices
 hydrogen neutral atoms
 reaction kinetics theory
 molecules
 atommolecule reactions
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Projects
 2 Finished

Analysis of MulticScale Problems in Mathematical Chemistry
Zimmer, J.
Engineering and Physical Sciences Research Council
1/07/10 → 30/06/13
Project: Research council

Mathematical Challenges of Molecular Dynamics: A ChemoMathematical Forum
Zimmer, J.
Engineering and Physical Sciences Research Council
1/04/08 → 30/09/11
Project: Research council