### Abstract

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 |

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### Keywords

- hydrogen neutral
- Jacobian matrices
- hydrogen neutral atoms
- reaction kinetics theory
- molecules
- atom-molecule reactions

### Cite this

**Calculation of long time classical trajectories: algorithmic treatment and applications for molecular systems.** / Schwetlick, Hartmut; Zimmer, J.

Research output: Contribution to journal › Article

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TY - JOUR

T1 - Calculation of long time classical trajectories: algorithmic treatment and applications for molecular systems

AU - Schwetlick, Hartmut

AU - Zimmer, J

PY - 2009/3/28

Y1 - 2009/3/28

N2 - 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.

AB - 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.

KW - hydrogen neutral

KW - Jacobian matrices

KW - hydrogen neutral atoms

KW - reaction kinetics theory

KW - molecules

KW - atom-molecule reactions

UR - http://www.scopus.com/inward/record.url?scp=63649135596&partnerID=8YFLogxK

UR - http://www.bath.ac.uk/math-sci/bics/preprints/BICS08_18.pdf

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

UR - http://dx.doi.org/10.1063/1.3096294

U2 - 10.1063/1.3096294

DO - 10.1063/1.3096294

M3 - Article

VL - 130

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 12

M1 - 124106

ER -