RESEARCH NOTE Static dielectric constant of the polarizable NCC water model

Abstract

The static dielectric constant _ε0 of the ab initio water model NCC including 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°C and a density of 1gcm-3. The long range electrostatic interactions are taken into account by the reaction field method. Values of 100±8 and 8ps are found for the static dielectric constant and dielectric relaxation time, respectively.