DOI: 10.1063/1.477058. Molecular multipole moments of water molecules in ice Ih

Molecular multipole moments of water molecules in ice Ih

10.1063/1.477058

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

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.

Bibliography

Batista, E. R., Xantheas, S. S., & JÃ³nsson, H. (1998). Molecular multipole moments of water molecules in ice Ih. The Journal of Chemical Physics, 109(11), 4546â4551.

Authors 3

Enrique R. Batista (first)
Sotiris S. Xantheas (additional)
Hannes Jónsson (additional)

References 19 Referenced 168

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10.1080/00268978200100822 / Mol. Phys. (1982)
10.1098/rspa.1966.0105 / Proc. R. Soc. London, Ser. A (1966)
{'key': '2024021020482224300_r7'}
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{'key': '2024021020482224300_r19', 'first-page': '37', 'volume': '75', 'year': '1989', 'journal-title': 'Adv. Chem. Phys.'} / Adv. Chem. Phys. (1989)

Dates

Type	When
Created	23 years ago (July 26, 2002, 8:16 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 3:48 p.m.)
Indexed	1 day, 2 hours ago (Aug. 23, 2025, 12:58 a.m.)
Issued	26 years, 11 months ago (Sept. 15, 1998)
Published	26 years, 11 months ago (Sept. 15, 1998)
Published Print	26 years, 11 months ago (Sept. 15, 1998)

Funders 0

None

BibTeX

@article{Batista_1998, title={Molecular multipole moments of water molecules in ice Ih}, volume={109}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.477058}, DOI={10.1063/1.477058}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Batista, Enrique R. and Xantheas, Sotiris S. and Jónsson, Hannes}, year={1998}, month=sep, pages={4546–4551} }

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