Abstract
The nucleobases cytosine, uracil, and thymine and their H-bonded complexes with one molecule of water were studied at the CC2/aug-cc-pVDZ level of theory. The excited-state deactivation mechanisms through the conical intersections S0/S1 were investigated. It was found that the 1ππ* excited states of cytosine, the hydroxy tautomer of uracil, and the hydroxy tautomer of thymine relax non-radiatively to the ground state S0. However, only monohydrated and anhydrous thymine do not have energy barriers of the 1ππ* excited-state reaction paths. The photophysical reaction of monohydrated thymine could proceed in two directions on the S0 surface. .
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