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

Cristian Morari () and Ralph Jaquet
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Cristian Morari: Universität Siegen, Theoretische Chemie
Ralph Jaquet: Universität Siegen, Theoretische Chemie

A chapter in High Performance Computing in Science and Engineering’ 04, 2005, pp 333-347 from Springer

Abstract: 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 (search for similar items in EconPapers)
Date: 2005
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-540-26589-4_31

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DOI: 10.1007/3-540-26589-9_31

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