Abinitio study of charge-transfer dynamics in collisions of C2+ ions with hydrogen chloride

E. Rozsályi, E. Bene, G. Halász, A. Vibók, M. C. Bacchus-Montabonel

Research output: Contribution to journalArticle

3 Citations (Scopus)

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 C2 + 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.

Original languageEnglish
Article number052713
JournalPhysical Review A
Volume83
Issue number5
DOIs
Publication statusPublished - May 31 2011

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hydrogen chlorides
charge transfer
collisions
ions
quantum chemistry
halogens
fluorides
cross sections
matrices
configurations
electronics
interactions
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Abinitio study of charge-transfer dynamics in collisions of C2+ ions with hydrogen chloride. / Rozsályi, E.; Bene, E.; Halász, G.; Vibók, A.; Bacchus-Montabonel, M. C.

In: Physical Review A, Vol. 83, No. 5, 052713, 31.05.2011.

Research output: Contribution to journalArticle

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