Structures and excitation energies of ozone-water clusters O3(H2O)n (n = 1-4)

TD-DFT calculations have been carried out for the O3(H2O)n (n = 0-4) system. The first and second excitation energies (S1 and S2 bands) are blue-shifted by the hydration. Furthermore, a charge transfer band is newly generated above S1 and S2 bands.