Molecular multipole moments of water molecules in ice Ih
- Department of Physics, Box 351560, University of Washington, Seattle, Washington 98195-1560 (United States)
- Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, 906 Battelle Boulevard, PO Box 999, MS K1-96, Richland, Washington 99352 (United States)
- Department of Chemistry, Box 351700, University of Washington, Seattle, Washington 98195-1700 (United States)
We have used an induction model including dipole, dipole{endash}quadrupole, quadrupole{endash}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{percent} 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 {bold 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. {copyright} {ital 1998 American Institute of Physics.}
- OSTI ID:
- 641606
- Journal Information:
- Journal of Chemical Physics, Vol. 109, Issue 11; Other Information: PBD: Sep 1998
- Country of Publication:
- United States
- Language:
- English
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