Excess electron localization in solvated DNA bases

M Smyth, J Kohanoff - Physical Review Letters, 2011 - APS
M Smyth, J Kohanoff
Physical Review Letters, 2011APS
We present a first-principles molecular dynamics study of an excess electron in condensed
phase models of solvated DNA bases. Calculations on increasingly large microsolvated
clusters taken from liquid phase simulations show that adiabatic electron affinities increase
systematically upon solvation, as for optimized gas-phase geometries. Dynamical
simulations after vertical attachment indicate that the excess electron, which is initially found
delocalized, localizes around the nucleobases within a 15 fs time scale. This transition …
We present a first-principles molecular dynamics study of an excess electron in condensed phase models of solvated DNA bases. Calculations on increasingly large microsolvated clusters taken from liquid phase simulations show that adiabatic electron affinities increase systematically upon solvation, as for optimized gas-phase geometries. Dynamical simulations after vertical attachment indicate that the excess electron, which is initially found delocalized, localizes around the nucleobases within a 15 fs time scale. This transition requires small rearrangements in the geometry of the bases.
American Physical Society
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