Molecular multipole moments of water molecules in ice Ih
Abstract
We have used an induction model including dipole, dipolequadrupole, quadrupolequadrupole polarizability and first hyperpolarizability as well as fixed octopole and hexadecapole moments to study the electric field in ice. The selfconsistent induction calculations gave an average 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. Soc. Lond. 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 water as well as for assessment of the convergence of water cluster properties to those of bulk. The reason for this difference is not due to approximations made in the computational scheme of Coulson and Eisenberg but rather due to the use of less accurate values for the molecular multipoles in these earlier calculations.
 Publication:

Journal of Chemical Physics
 Pub Date:
 September 1998
 DOI:
 10.1063/1.477058
 Bibcode:
 1998JChPh.109.4546B
 Keywords:

 33.15.Kr;
 31.15.p;
 Electric and magnetic moments polarizability and magnetic susceptibility;
 Calculations and mathematical techniques in atomic and molecular physics