title: Shape resonance states of the low-energy electron attachments to DNA base tautomers.
abstract: Two different types of shape resonance states, π* and σ*, formed in the low-energy electron attachments to the low-lying tautomers of DNA bases (adenine, guanine, thymine, and cytosine) in the gas phase are investigated using the quantum scattering method with the non-empirical model potentials in a symmetry-adapted, single-center expansion. Four and three π* states are predicted for purines and pyrimidines, respectively. Comparing the different tautomers of a certain DNA base, we find distinct differences both in the resonance energies and the resonant wave function patterns of π* states. As for the lowest three π* states, the energetic values predicted in this work are also compared with the theoretical and experimental results available in the literature.
authors.affiliation: Hefei National Laboratory for Physical Sciences at Microscale, Department of Chemical Physics, University of Science and Technology of China, Hefei, Anhui, China.
authors.forename: Yong-Feng
authors.initials: YF
authors.lastname: Wang
authors.forename: Shan Xi
authors.initials: SX
authors.lastname: Tian
mesh_terms: D004247:DNA / Q000737:chemistry*; D004583:Electrons; D008956:Models, Chemical
chemical_list: D004247:DNA