Dissemin is shutting down on January 1st, 2025

Published in

American Institute of Physics, The Journal of Chemical Physics, 11(109), p. 4546

DOI: 10.1063/1.477058

Links

Tools

Export citation

Search in Google Scholar

Molecular multipole moments of water molecules in ice Ih

Journal article published in 1998 by Enrique R. Batista, Sotiris S. Xantheas ORCID, Hannes Jónsson
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Green circle
Postprint: archiving allowed
Orange circle
Published version: archiving restricted
Data provided by SHERPA/RoMEO

Abstract

We have used an induction model including dipole, dipole–quadrupole, quadrupole–quadrupole polarizability and first hyperpolarizability as well as fixed octopole and hexadecapole moments to study the electric field in ice. The self-consistent 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. © 1998 American Institute of Physics.