To investigate the temporary anion states of uracil, density functional theory with asymptotically corrected potentials is adopted. The stabilized Koopmans theorem and stabilized Koopmans-based approximation are used in conjunction with an analytic continuation procedure to calculate its resonance energies and lifetimes. Results indicate the presence of several low-lying π* and σ* temporary anion states of uracil. The characteristics of these resonance orbitals are also analyzed. By comparing them with the experimental values and theoretical calculations, it is believed that the stabilization approach can provide more information on the resonance states. ? 2011 American Chemical Society.
Relation:
Journal of Physical Chemistry A Volume 115, Issue 35, 8 September 2011, Pages 10113-10121
