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

Journal Article · Tue May 14 04:00:00 EDT 2013 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4802962· OSTI ID:22118499

Champion, Christophe ^[1]

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1. Centre d'Etudes Nucleaires de Bordeaux Gradignan (CENBG), CNRS/IN2P3, Universite Bordeaux 1, Chemin du Solarium, BP120, 33175 Gradignan (France)

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.

• OSTI ID: 22118499
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 18 Vol. 138; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
BIOLOGICAL EFFECTS
BIOPHYSICS
BORN APPROXIMATION
CROSS SECTIONS
DNA
ELECTRON COLLISIONS
ELECTRONS
FORECASTING
GEOMETRY
HARTREE-FOCK METHOD
IONIZATION
KEV RANGE 01-10
OPTIMIZATION
PHOSPHATES
QUANTUM MECHANICS
SACCHAROSE
WAVE PROPAGATION