A realistic prediction of solvatochromic shifts in liquid-phase electronic spectra requires a proper treatment of various short- and long-range equilibrium and nonequilibrium solvation effects. In particular, one should take into account the different time scales for electronic and nuclear response of the solvent to a change in electronic state of the solute molecule. The present contribution shows that such a treatment can be achieved by using a mixed discrete–continuum approach based on the two-time-scale self-consistent state-specific vertical excitation and emission model (called VEM).

Continuum solvation calculations of solvatochromic shifts: Recent advances and perspectives

249th National Meeting (2015)

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