Theoretical treatment of direct and indirect processes in ion-biomolecule collisions

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

Research output: Contribution to journalConference article

Abstract

Test case collision systems for direct and indirect processes in the action of radiation on the biological medium have been investigated theoretically by means of ab initio quantum chemistry molecular methods followed by a semiclassical dynamical treatment. As a direct process, we have studied the charge transfer of the RNA base uracil on Cq+ ions (q=2,4). The process depends strongly on the orientation of the projectile towards the uracil target, in particular for the C4+ + uracil reaction, and shows a significant derealization of the π electrons of the uracil ring towards the carbon ion. The collision of C2+ ions on the OH radical has been also investigated as a model of the action of ions on OH radicals created in the medium, in order to have a look to some possible indirect processes. The approach in the linear geometry with consideration of the relaxation of the OH target has been considered.

Original languageEnglish
Pages (from-to)59-70
Number of pages12
JournalAIP Conference Proceedings
Volume1080
DOIs
Publication statusPublished - Dec 1 2008
Event5th International Conference on Radiation Damage in Biomolecular Systems, RADAM 2008 - Debrecen, Hungary
Duration: Jun 13 2008Jun 15 2008

Keywords

  • Charge transfer processes
  • Ion-biomolecule collisions
  • Quantum chemistry calculations
  • Semi-classical collision treatment

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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