Valence- and dipole-bound anions of the thymine-water complex: ab initio characterization of the potential energy surfaces

The Journal of Physical Chemistry. a
Tomaso FrigatoPavel Jungwirth

Abstract

The potential energy surfaces of the neutral and anionic thymine-water complexes are investigated using high-level ab initio calculations. Both dipole-bound (DB) and valence-bound (VB) anionic forms are considered. Four minima and three first-order stationary points are located, and binding energies are computed. All minima, for both anions, are found to be vertically and adiabatically stable. The binding energies are much higher for valence-bound than for dipole-bound anions. Adiabatic electron affinities are in the 66-287 meV range for VB anions and the 4-60 meV range for DB anions, and vertical detachment energies are in the 698-977 meV and 10-70 meV range for VB and DB anions, respectively. For cases where literature data are available, the computed values are in good agreement with previous experimental and theoretical studies. It is observed that electron attachment modifies the shape of the potential energy surfaces of the systems, especially for the valence-bound anions. Moreover, for both anions the size of the energy barrier between the two lowest energy minima is strongly reduced, rendering the coexistence of different structures more probable.

References

Dec 1, 1995·Biophysical Journal·B Schneider, H M Berman
Nov 15, 2001·Journal of the American Chemical Society·E M Conwell, D M Basko
Feb 28, 2002·Physical Review Letters·D M Basko, E M Conwell
Mar 11, 2003·Annual Review of Physical Chemistry·Kenneth D Jordan, Feng Wang
Jun 11, 2005·The Journal of Chemical Physics·Alexander A Voityuk
Jul 21, 2006·The Journal of Physical Chemistry. B·Alexander A Voityuk
Mar 7, 2005·Physical Chemistry Chemical Physics : PCCP·Daniel SvozilPavel Jungwirth

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Citations

Mar 25, 2010·Chemistry Central Journal·Xiu-Xiang YuanNing-Bew Wong
Oct 19, 2010·The Journal of Chemical Physics·Sunghwan Kim, Henry F Schaefer
Jun 30, 2012·Chemical Society Reviews·H James CleavesRobert Hazen
Feb 18, 2020·The Journal of Physical Chemistry. a·Iwona AnusiewiczJack Simons
Sep 1, 2017·The Journal of Physical Chemistry. B·J PoštulkaJ Kočišek

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