Abstract
Electron propagator methods are applied to the vertical ionization energies of the five most stable tautomers of cytosine and to two oxo forms of 1-methylcytosine. For both molecules, there are several isomers within a few kcal/mol of each other. Ionization energies for each isomer have been calculated, therefore. The lowest feature in gas phase photoelectron spectra corresponds to π1 holes, but broad, higher-energy peaks are produced by two or three cationic states in each isomer. The order of final states is π1, π2, n1, n2, π3, π4 for all isomers except the amino−oxy forms of cytosine, where the order is π1, n1, π2, n2, π3, π4.
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