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Quantum Reactive Scattering for Ion-neutral Collisions: The H3-system

  • Cristian Morari
  • Ralph Jaquet
Conference paper

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.

Keywords

Potential Energy Surface Total Angular Momentum Reaction Probability Discrete Variable Representation Product Coordinate 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2005

Authors and Affiliations

  • Cristian Morari
    • 1
  • Ralph Jaquet
    • 1
  1. 1.Theoretische ChemieUniversität SiegenSiegenGermany

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