Electron-induced hydrogen loss in uracil in a water cluster environment

J Chem Phys. 2014 May 14;140(18):184313. doi: 10.1063/1.4874841.

Abstract

Low-energy electron-impact hydrogen loss due to dissociative electron attachment (DEA) to the uracil and thymine molecules in a water cluster environment is investigated theoretically. Only the A(')-resonance contribution, describing the near-threshold behavior of DEA, is incorporated. Calculations are based on the nonlocal complex potential theory and the multiple scattering theory, and are performed for a model target with basic properties of uracil and thymine, surrounded by five water molecules. The DEA cross section is strongly enhanced when the attaching molecule is embedded in a water cluster. This growth is due to two effects: the increase of the resonance lifetime and the negative shift in the resonance position due to interaction of the intermediate negative ion with the surrounding water molecules. A similar effect was earlier found in DEA to chlorofluorocarbons.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Computer Simulation
  • DNA / chemistry*
  • DNA / radiation effects
  • Electrons
  • Hydrogen / chemistry*
  • Models, Chemical*
  • Models, Molecular*
  • Molecular Conformation / radiation effects
  • Uracil / chemistry*
  • Uracil / radiation effects
  • Water / chemistry*

Substances

  • Water
  • Uracil
  • Hydrogen
  • DNA