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

Journal Article · Sun May 15 00:00:00 EDT 2011 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.83.052713· OSTI ID:21546781

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

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

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.

• OSTI ID: 21546781
• Journal Information: Physical Review. A, Vol. 83, Issue 5; Other Information: DOI: 10.1103/PhysRevA.83.052713; (c) 2011 American Institute of Physics; ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

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