Ab initio study of charge-transfer dynamics in collisions of C{sup 2+} ions with hydrogen chloride

Rozsalyi, E; Vibok, A; Bene, E; Halasz, G J; Bacchus-Montabonel, M C

doi:10.1103/PHYSREVA.83.052713

Title: Ab initio study of charge-transfer dynamics in collisions of C{sup 2+} ions with hydrogen chloride

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Abstract

Ab initio quantum chemistry molecular calculations followed by a semiclassical dynamical treatment in the keV collision energy range have been developed for the study of the charge-transfer process in collisions of C{sup 2+} ions with hydrogen chloride. The mechanism has been investigated in detail in connection with avoided crossings between states involved in the reaction. A simple mechanism driven by a strong nonadiabatic coupling matrix element has been pointed out for this process. A comparative analysis with the halogen fluoride target corresponding to a similar electronic configuration shows a quite different charge-transfer mechanism leading to a very different behavior of the cross sections. Such behavior may be correlated to specific nonadiabatic interactions observed in these collision systems.

Authors:

Rozsalyi, E; Vibok, A ^[1]; Bene, E ^[2]; Halasz, G J ^[3]; Bacchus-Montabonel, M C ^[4]

Department of Theoretical Physics, University of Debrecen, P.O. Box 5, H-4010 Debrecen (Hungary)
Institute of Nuclear Research, Hungarian Academy of Sciences, P.O. Box 51, H-4001 Debrecen (Hungary)
Department of Information Technology, University of Debrecen, P.O. Box 12, H-4010 Debrecen (Hungary)
Laboratoire de Spectrometrie Ionique et Moleculaire, Universite de Lyon (Lyon I), CNRS-UMR5579, 43 Bd. du 11 Novembre 1918, F-69622 Villeurbanne Cedex (France)

Publication Date:: Sun May 15 00:00:00 EDT 2011

OSTI Identifier:: 21546781

Resource Type:: Journal Article

Journal Name:: Physical Review. A

Additional Journal Information:: Journal Volume: 83; Journal Issue: 5; Other Information: DOI: 10.1103/PhysRevA.83.052713; (c) 2011 American Institute of Physics; Journal ID: ISSN 1050-2947

Country of Publication:: United States

Language:: English

Subject:: 74 ATOMIC AND MOLECULAR PHYSICS; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CARBON IONS; CHEMISTRY; COUPLING; CROSS SECTIONS; ELECTRONIC STRUCTURE; FLUORIDES; HALOGENS; HYDROCHLORIC ACID; INTERACTIONS; ION-MOLECULE COLLISIONS; KEV RANGE; MATRIX ELEMENTS; QUANTUM MECHANICS; SEMICLASSICAL APPROXIMATION; APPROXIMATIONS; CALCULATION METHODS; CHARGED PARTICLES; CHLORINE COMPOUNDS; COLLISIONS; ELEMENTS; ENERGY RANGE; FLUORINE COMPOUNDS; HALIDES; HALOGEN COMPOUNDS; HYDROGEN COMPOUNDS; INORGANIC ACIDS; INORGANIC COMPOUNDS; ION COLLISIONS; IONS; MECHANICS; MOLECULE COLLISIONS; NONMETALS

Citation Formats


                    Rozsalyi, E, Vibok, A, Bene, E, Halasz, G J, and Bacchus-Montabonel, M C. Ab initio study of charge-transfer dynamics in collisions of C{sup 2+} ions with hydrogen chloride.  United States: N. p., 2011. 
        Web.  doi:10.1103/PHYSREVA.83.052713.

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                    Rozsalyi, E, Vibok, A, Bene, E, Halasz, G J, & Bacchus-Montabonel, M C. Ab initio study of charge-transfer dynamics in collisions of C{sup 2+} ions with hydrogen chloride.  United States.  https://doi.org/10.1103/PHYSREVA.83.052713

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                    Rozsalyi, E, Vibok, A, Bene, E, Halasz, G J, and Bacchus-Montabonel, M C. 2011.  
        "Ab initio study of charge-transfer dynamics in collisions of C{sup 2+} ions with hydrogen chloride".  United States.  https://doi.org/10.1103/PHYSREVA.83.052713.

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@article{osti_21546781,

  title        = {Ab initio study of charge-transfer dynamics in collisions of C{sup 2+} ions with hydrogen chloride},

  author       = {Rozsalyi, E and Vibok, A and Bene, E and Halasz, G J and Bacchus-Montabonel, M C},

  abstractNote = {Ab initio quantum chemistry molecular calculations followed by a semiclassical dynamical treatment in the keV collision energy range have been developed for the study of the charge-transfer process in collisions of C{sup 2+} ions with hydrogen chloride. The mechanism has been investigated in detail in connection with avoided crossings between states involved in the reaction. A simple mechanism driven by a strong nonadiabatic coupling matrix element has been pointed out for this process. A comparative analysis with the halogen fluoride target corresponding to a similar electronic configuration shows a quite different charge-transfer mechanism leading to a very different behavior of the cross sections. Such behavior may be correlated to specific nonadiabatic interactions observed in these collision systems.},

  doi          = {10.1103/PHYSREVA.83.052713},

  url          = {https://www.osti.gov/biblio/21546781},
  journal      = {Physical Review. A},

  issn         = {1050-2947},

  number       = 5,

  volume       = 83,

  place        = {United States},

  year         = {Sun May 15 00:00:00 EDT 2011},

  month        = {Sun May 15 00:00:00 EDT 2011}

}

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