Journal of Chemical Physics, Vol.109, No.9, 3589-3595, 1998
A semiclassical approximation model for properties of molecules in solution
We propose a simple semiclassical approximation model for frequency-independent properties of molecules in solution using the cavity/dielectric approach. The model is applied to test systems comprising nonpolar, polar, and charged solutes, and is compared with the perturbation expansion method and the self-consistent reaction field theory method. Considering the simplicity of the model, the results compare well with the full self-consistent reaction field theory results, especially for the linear properties. Since the model relies only on gas phase calculations, it can be used for any electronic structure method that is implemented for static properties.