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Quantum-mechanical predictions of electron-induced ionization cross sections of DNA components.

C. Champion 1
1 IPCV - Interface Physique et Chimie pour le Vivant
CENBG - Centre d'Etudes Nucléaires de Bordeaux Gradignan
Abstract : Ionization of biomolecules remains still today rarely investigated on both the experimental and the theoretical sides. In this context, the present work appears as one of the first quantum mechanical approaches providing a multi-differential description of the electron-induced ionization process of the main DNA components for impact energies ranging from the target ionization threshold up to about 10 keV. The cross section calculations are here performed within the 1st Born approximation framework in which the ejected electron is described by a Coulomb wave whereas the incident and the scattered electrons are both described by a plane wave. The biological targets of interest, namely, the DNA nucleobases and the sugar-phosphate backbone, are here described by means of the GAUSSIAN 09 system using the restricted Hartree-Fock method with geometry optimization. The theoretical predictions also obtained have shown a reasonable agreement with the experimental total ionization cross sections while huge discrepancies have been pointed out with existing theoretical models, mainly developed within a semi-classical framework.
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http://hal.in2p3.fr/in2p3-00846561
Contributor : Nathalie Martin <>
Submitted on : Friday, July 19, 2013 - 1:16:14 PM
Last modification on : Tuesday, May 18, 2021 - 11:06:05 AM

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C. Champion. Quantum-mechanical predictions of electron-induced ionization cross sections of DNA components.. Journal of Chemical Physics, American Institute of Physics, 2013, 138, pp.184306. ⟨10.1063/1.4802962⟩. ⟨in2p3-00846561⟩

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