MOLECULAR MULTIPOLE MOMENTS OF WATER-MOLECULES IN ICE IH

We have used an induction model including dipole, dipole-quadrupole, q uadrupole-quadrupole polarizability and first hyperpolarizability as w ell as fixed octopole and hexadecapole moments to study the electric f ield in ice. The self-consistent induction calculations gave an averag e total dipole moment of 3.09 D, a 67% increase over the dipole moment of an isolated water molecule. A previous, more approximate induction model study by Coulson and Eisenberg [Proc. R. Sec. Lend. A 291, 445 (1966)] suggested a significantly smaller average value of 2.6 D. This value has been used extensively in recent years as a reference point in the development of various polarizable interaction potentials for w ater as well as for assessment of the convergence of water cluster pro perties to those of bulk. The reason for this difference is not due to approximations made in the computational scheme of Coulson and Eisenb erg but rather due to the use of less accurate values for the molecula r multipoles in these earlier calculations. (C) 1998 American Institut e of Physics.