THEORETICAL-STUDY OF ELECTRONIC-SPECTRA OF THE DNA BASES

Excited π‐electronic states of cytosine and uracil are calculated by the CI method. The effects of a transition from the single‐excited configuration set to the set involving all double‐excited configurations are considered. The set expansion is shown to affect essentially the transition energies and oscillator strengths, in particular, an additional electron transition related to the first absorption band occurs in the singlet uracil spectrum. When doubly excitations are taken into account the triplet transition energies considerably increase and become practically insensitive to repulsion integral parametrization. Copyright © 1979 John Wiley & Sons, Inc.