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In this paper we describe in detail a general and efficient methodology, based on the perturbed matrix\udmethod and molecular dynamics simulations, to model UV-Vis absorption and emission spectra\udincluding vibrational and conformational effects. The basic approximation used is to consider all the\udchromophore atomic coordinates as semiclassical degrees of freedom, hence allowing the calculation\udof the complete spectral signal by using the electronic vertical transitions as obtained at each\udpossible chromophore configuration, thus including the contributions of vibrations and conformational\udtransitions into the spectrum. As shown for the model system utilized in this paper, solvated\ud1-phenyl-naphthalene, such an approximation can be rather accurate to reproduce the absorption\udand emission spectral line shape and properties when, as it often occurs, the vertical vibronic transition\udlargely overlaps the other non-negligible vibronic transitions

the journal of chemical physics

Theoretical modeling of UV-Vis absorption and emission spectra in liquid state systems including vibrational and conformational effects: The vertical transition approximation