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Article
Atom-Triatom Rigid Rotor Inelastic Scattering with the MultiConfiguration Time Dependent Hartree Approach
Chemical Physics Letters
  • Steve Ndengué
  • Richard Dawes, Missouri University of Science and Technology
  • Fabien Gatti
  • Hans-Dieter Meyer
Abstract
The inelastic scattering between a rigid rotor triatomic molecule and an atom is described within the frame of the MultiConfiguration Time dependent Hartree (MCTDH) method. Sample calculations are done on the H2O-Ar system for which a flexible 6D PES (used here in the rigid rotor approximation) has been recently computed in our group and will be presented separately. The results are compared with corresponding time independent calculations using the Arthurs and Dalgarno approach and confirm as expected the equivalence of the two methods.
Department(s)
Chemistry
Research Center/Lab(s)
Center for High Performance Computing Research
Keywords and Phrases
  • Inelastic Scattering,
  • Quantum Theory,
  • AR System,
  • Close Coupling,
  • Hartree Approach,
  • Multiconfiguration,
  • Quantum Dynamics,
  • Time Dependent,
  • Time Independents,
  • Triatomic Molecules,
  • Rigid Rotors
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2017 Elsevier B.V., All rights reserved.
Publication Date
1-1-2017
Citation Information
Steve Ndengué, Richard Dawes, Fabien Gatti and Hans-Dieter Meyer. "Atom-Triatom Rigid Rotor Inelastic Scattering with the MultiConfiguration Time Dependent Hartree Approach" Chemical Physics Letters Vol. 668 (2017) p. 42 - 46 ISSN: 92614
Available at: http://works.bepress.com/richard_dawes/106/