LOCAL-DENSITY CALCULATIONS OF STATIC DIELECTRIC-PROPERTIES OF CH4-NCLN, N=0-4

The dipole moments, dipole polarizabilities, and static hyperpolarizabilities of methane and the chloromethanes have been studied at the experimental geometry with the deMon density functional program. Using the local density approximation and large basis sets, we computed the dipole moments of CH4-nCln, n = 0-4, at various finite fields. These field-dependent dipoles were fitted to polynomials in the fields by least squares. The extracted static dielectric properties were compared with experimental data and found to be excellent for permanent dipole moments, good for polarizabilities, but only qualitative for hyperpolarizabilities.