title: Energy and lifetime of temporary anion states of uracil by stabilization method.
abstract: 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.
authors.affiliation: Department of Chemistry, Tunghai University , Taichung 40704, Taiwan, ROC. hycheng@thu.edu.tw
authors.forename: Hsiu-Yao
authors.initials: HY
authors.lastname: Cheng
authors.forename: Chi-Wei
authors.initials: CW
authors.lastname: Chen
mesh_terms: D000838:Anions; D004735:Energy Transfer; D008956:Models, Chemical; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D013816:Thermodynamics; D014498:Uracil / Q000737:chemistry*
chemical_list: D000838:Anions; D014498:Uracil