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Issue 13, 2011

Shape resonance states of the low-energy electron attachments to DNA base tautomers

Author affiliations

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.

Graphical abstract: Shape resonance states of the low-energy electron attachments to DNA base tautomers

Supplementary files

Article information


Submitted
05 Sep 2010
Accepted
18 Jan 2011
First published
25 Feb 2011

Phys. Chem. Chem. Phys., 2011,13, 6169-6175
Article type
Paper

Shape resonance states of the low-energy electron attachments to DNA base tautomers

Y. Wang and S. X. Tian, Phys. Chem. Chem. Phys., 2011, 13, 6169 DOI: 10.1039/C0CP01721C

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