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 H-2+H -> H+H-2.

Original language | English |
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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
- atom-molecule reactions

## Fingerprint Dive into the research topics of 'Calculation of long time classical trajectories: algorithmic treatment and applications for molecular systems'. Together they form a unique fingerprint.

## Projects

- 2 Finished

### Analysis of Multic-Scale 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 Chemo-Mathematical Forum

Zimmer, J.

Engineering and Physical Sciences Research Council

1/04/08 → 30/09/11

Project: Research council

## Cite this

Schwetlick, H., & Zimmer, J. (2009). Calculation of long time classical trajectories: algorithmic treatment and applications for molecular systems.

*Journal of Chemical Physics*,*130*(12), [124106]. https://doi.org/10.1063/1.3096294