Multipole moments of water molecules in clusters and ice Ih from first principles calculations
10.1063/1.479897
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

We have calculated molecular multipole moments for water molecules in clusters and in ice Ih by partitioning the charge density obtained from first principles calculations. Various schemes for dividing the electronic charge density among the water molecules were used. They include Bader’s zero flux surfaces and Voronoi partitioning schemes. A comparison was also made with an induction model including dipole, dipole-quadrupole, quadrupole-quadrupole polarizability and first hyperpolarizability as well as fixed octopole and hexadecapole moments. We have found that the different density partitioning schemes lead to widely different values for the molecular multipoles, illustrating how poorly defined molecular multipoles are in clusters and condensed environments. For instance, the magnitude of the molecular dipole moment in ice Ih ranges between 2.3 D and 3.1 D depending on the partitioning scheme used. Within each scheme, though, the value for the molecular dipole moment in ice is larger than in the hexamer. The magnitude of the molecular dipole moment in the clusters shows a monotonic increase from the gas phase value to the one in ice Ih, with the molecular dipole moment in the water ring hexamer being smaller than the one in ice Ih for all the partitioning schemes used.

Bibliography

Batista, E. R., Xantheas, S. S., & Jónsson, H. (1999). Multipole moments of water molecules in clusters and ice Ih from first principles calculations. The Journal of Chemical Physics, 111(13), 6011–6015.

Authors 3
  1. Enrique R. Batista (first)
  2. Sotiris S. Xantheas (additional)
  3. Hannes Jónsson (additional)
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Dates
Type When
Created 23 years, 1 month ago (July 26, 2002, 8:38 a.m.)
Deposited 2 years, 1 month ago (July 26, 2023, 10:29 p.m.)
Indexed 3 weeks, 5 days ago (Aug. 2, 2025, 12:10 a.m.)
Issued 25 years, 10 months ago (Oct. 1, 1999)
Published 25 years, 10 months ago (Oct. 1, 1999)
Published Print 25 years, 10 months ago (Oct. 1, 1999)
Funders 0

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@article{Batista_1999, title={Multipole moments of water molecules in clusters and ice Ih from first principles calculations}, volume={111}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.479897}, DOI={10.1063/1.479897}, number={13}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Batista, Enrique R. and Xantheas, Sotiris S. and Jónsson, Hannes}, year={1999}, month=oct, pages={6011–6015} }