STATIC DIELECTRIC-CONSTANT OF THE POLARIZABLE NCC WATER MODEL

The static dielectric constant Eo of the nb initio water model NCC inc luding polarizability (Niesar, U., Corongiu, G., Clementi, E., Kneller , G. R., and Bhattacharya, D. K., 1990, J. phys. Chem., 94, 7949) has been computed by molecular dynamics simulation at 25 degrees C and a d ensity of 1 g cm(-3) The long range electrostatic interactions are tak en into account by the reaction field method. Values of 100 +/- 8 and 8 ps are found for the static dielectric constant and dielectric relax ation time, respectively.