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Quantum Reactive Scattering for Ion-neutral Collisions: The H 3 − -system

In: High Performance Computing in Science and Engineering’ 04

Author

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  • Cristian Morari

    (Universität Siegen, Theoretische Chemie)

  • Ralph Jaquet

    (Universität Siegen, Theoretische Chemie)

Abstract

Reactive scattering is one of the fundamental processes in atomic and molecular collision dynamics. Reactions of hydrogen systems are of a particular interest in this respect, because they are amenable to the most rigorous theoretical treatment and thus represent ideal prototype cases for a detailed comparison of theory and experiment. This is best exemplified by the neutral hydrogen system H + H2 and F + H2 or the ionic system He + H 2 + . Quantum chemistry has provided a very accurate potential energy surface for these systems, especially for H + H2. The collision dynamics is treated by quasi-classical trajectory or by rigorous, fully converged quantum methods. There is a considerable number of very detailed experimental results on which theory can be tested.

Suggested Citation

  • Cristian Morari & Ralph Jaquet, 2005. "Quantum Reactive Scattering for Ion-neutral Collisions: The H 3 − -system," Springer Books, in: Egon Krause & Willi Jäger & Michael Resch (ed.), High Performance Computing in Science and Engineering’ 04, pages 333-347, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-26589-4_31
    DOI: 10.1007/3-540-26589-9_31
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