Abstract
The linear response theory is applied to the interaction site model for the evaluation of static dielectric properties of a flexible water model. The atom–atom radial distribution functions derived from hybridization of the computer simulations and optimized cluster theory [A. D. Trokhymchuk, M. F. Holovko, E. Spohr, and K. Heinzinger, Mol. Phys. 77, 903 (1992)] are employed for the calculation of the polarization structure factor and the moments of the polarization correlation function. The color charge version of the dipolar hard sphere model [F. O. Raineri, H. Resat, and H. L. Friedman, J. Chem. Phys. 96, 3068 (1992)] proved to be helpful for the understanding of the effects of intramolecular charge distribution and flexibility on the dielectric properties of the interaction site model. The dielectric constant for the flexible BJH water model is calculated and the region of negative values of the static dielectric function is obtained. The possibility of a subdivision of this region into two parts at k about 1–2 Å−1 is pointed out.
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