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Journal of Chemical Physics, Vol.121, No.16, 7545-7548, 2004
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. (C) 2004 American Institute of Physics.