On the influence of the water electrostatic field on the amide group vibrational frequencies.
For clusters of N-methylacetamide and water molecules the performance of the fixed-charged approximation was tested against continuum and explicit ab initio models. The dispersion of the vibrational frequencies when constant electrostatic potential was maintained at the solute atoms was compared to the distribution caused by geometry fluctuations.
Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nám. 2, 16610, Prague 6, Czech Republic. bour@uochb.cas.cz
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Bour