Static dielectric constant of the polarizable NCC water model
Titel:
Static dielectric constant of the polarizable NCC water model
Auteur:
SOETENS, JEAN-CHRISTOPHE MARTINS COSTA, MARILIA T. C. MILLOT, CLAUDE
Verschenen in:
Molecular physics
Paginering:
Jaargang 94 (1998) nr. 3 pagina's 577-579
Jaar:
1998-06-20
Inhoud:
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 1 g cm-3. The long range electrostatic interactions are taken into account by the reaction field method. Values of 100 ± 8 and 8 ps are found for the static dielectric constant and dielectric relaxation time, respectively.