Average solvent electrostatic configuration ASEC

According with experimental data, the n-n band of MOx is shifted by —2,145 90 cm (—0.266 0.011 eV) when the solvent changes from iso-octane to water [16] and extrapolated as —2,410 90 cm (—0.299 0.011 eV) from gas phase to water using a linear regression in the a plot of the experimental values for the maximum absorption transition energy, Emax. of the MOx in several solvent [16] versus the normalized Reichardt solvent polarity scale, Ej [2] (see Fig. 3). In order to discuss, the absorption spectrum of solute MOx (S) in water different theoretical representations of the solvent was adopted (1) the polarizable continuum model (S -I- PCM), which provides a simplified representation of the solvent as a continuum dielectric medium (2) the average solvent electrostatic configuration (S -I- ASEC), where 250 water molecules of... 

As the ASEC replaces the statistical distribution by just one average configuration it suppresses the statistical distribution. Hence one will not succeed in the study of inhomogeneous broadening and line width of the absorption spectra of liquid systems, for instance. But ASEC will be very efficient and accurate for obtaining average solute properties in the electrostatic field of the solvent. 

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