After briefly rivisiting the most significant features (i) of the time dependendent density functional theory and (ii) of the polarizable continuum model for the treatment of solvent effect, some very recent results concerning the calculation of the UV spectra of selected organic molecules will be presented. We’ll focus especially on the study, both in the gas and in the condensed phase, of the excited states of stilbene-like molecules and of uracil. Finally, some questions concerning solvent effect on the excited state properties will be discussed, highlighting the importance of including both bulk and explicit solvent molecules effects in order to provide reliable estimates of solvent shifts.
Laboratory of Structure and Dynamics of Molecules