Incorporation of Solvent Effects into Density Functional Predictions of Molecular Polarizabilities and hyperpolarizabilities

摘要

A study of the effect of the field. the basis set, the functional , and the cavity size on molecular polarizabilities and hyperpolarizabilities of substituted benzenes in liquid or solution is reported . The calculation have been performed using the density functional theory (DET) within the conductor-like screening model (COSMO). The optimized computational parameters are adoped to calculate molecular polarizabilities and hyperpolarizatilitie of substituted benzenes in liquid or solution. The results show good agreement with the experimental valus. From comparison of the different theoretion results, it is fount that at the same theoretical level, the selection of the different solvation models may play an important role in the calculation of mplecular solvation polarizability , and using the same solvation model, the effect of the different theoretical methods are relatively small