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Abstract
Scattering calculations for lowenergy electron collisions with
gasphase DNA pyrimidine bases (cytosine and thymine) are performed using the Rmatrix method. The lowlying resonant states of the anions, formed due to electron capture by the bases, are identified using different levels of theory,
including static exchange, static exchange plus polarization, and
closecoupling approximations. For both the bases, all of our scattering models
find three shape resonances of $^2A''$ ($\pi$) symmetry below 10 eV, in
accordance with other calculations and experimental observations. For both
bases good agreement is found between the observed position of the lowest
resonance and the value obtained with our best model, i.e., the uncontracted
closecoupling approximation. In addition, this model finds a fourth $^2A''$
resonance in both systems, lying in the $67$ eV range. No evidence is found for the presence of lowlying Feshbach resonances in either system. Quantitative integral cross sections for electronically elastic and inelastic collisions are also presented.
gasphase DNA pyrimidine bases (cytosine and thymine) are performed using the Rmatrix method. The lowlying resonant states of the anions, formed due to electron capture by the bases, are identified using different levels of theory,
including static exchange, static exchange plus polarization, and
closecoupling approximations. For both the bases, all of our scattering models
find three shape resonances of $^2A''$ ($\pi$) symmetry below 10 eV, in
accordance with other calculations and experimental observations. For both
bases good agreement is found between the observed position of the lowest
resonance and the value obtained with our best model, i.e., the uncontracted
closecoupling approximation. In addition, this model finds a fourth $^2A''$
resonance in both systems, lying in the $67$ eV range. No evidence is found for the presence of lowlying Feshbach resonances in either system. Quantitative integral cross sections for electronically elastic and inelastic collisions are also presented.
Original language  English 

Article number  175203 
Number of pages  9 
Journal  Journal of Physics B: Atomic, Molecular and Optical Physics 
Volume  45 
Issue number  17 
Early online date  9 Aug 2012 
DOIs  
Publication status  Published  14 Sept 2012 
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 1 Finished

Electron initiated chemistry in biomolec: Electron initiated chemistry in biomolecules
van Mourik, T. (PI)
16/01/07 → 15/04/10
Project: Standard