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Solvatochromic shift dispersion contribution

Recently, Rosch and Zerner published a paper describing a perturbation method with the use of sum rules to examine the solute-solvent dispersion contribution in solvatochromic shift within the INDO-SCRF model.2 2,278 jhe method makes use of separate calculation of the solute and solvent in the continuum solvent and combines the results to evaluate dispersion interactions. The theory was successfully applied to acetone, benzene, naphthalene, and chrysene in cyclohexane, which all show large red absorption shifts relative to the gas phase spectra. Within the same spirit, the method may be applied to correct the results predicted by combined QM-CI/MM simulations. [Pg.167]

See other pages where Solvatochromic shift dispersion contribution is mentioned: [Pg.211]    [Pg.179]    [Pg.170]    [Pg.349]    [Pg.303]    [Pg.91]    [Pg.171]    [Pg.676]    [Pg.676]    [Pg.147]    [Pg.687]    [Pg.467]    [Pg.307]    [Pg.751]    [Pg.751]    [Pg.358]   
See also in sourсe #XX -- [ Pg.303 ]



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