We report a methodology for the theoretical evaluation of nonequilibrium solvent effects on Raman intensities within the nonequilibrium Polarizable Continuum Model. Effects due to an incomplete solvent response both to the external field-induced oscillation in the solute electronic density and to molecular vibrations are considered. The extent of such effects on absolute scattering factors and relative intensities of few simple molecules (HCHO, FCHO, FCFO, ClCHO, CICClO) in various solvents are discussed.
Electronic and vibrational dynamic solvent effects on Raman spectra
CAPPELLI, CHIARA;TOMASI, IACOPO
2001-01-01
Abstract
We report a methodology for the theoretical evaluation of nonequilibrium solvent effects on Raman intensities within the nonequilibrium Polarizable Continuum Model. Effects due to an incomplete solvent response both to the external field-induced oscillation in the solute electronic density and to molecular vibrations are considered. The extent of such effects on absolute scattering factors and relative intensities of few simple molecules (HCHO, FCHO, FCFO, ClCHO, CICClO) in various solvents are discussed.File in questo prodotto:
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