DOI: 10.1002/jcc.10169. Water polarizability in condensed phase: <i>Ab initio</i> evaluation by cluster approach

Water polarizability in condensed phase: Ab initio evaluation by cluster approach

10.1002/jcc.10169

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractThe polarizability of a water molecule in liquid is evaluated via ab initio and density functional calculations for water clusters. This work has considerably improved our previous effort [J Chem Phys 1999, 110, 11987] to attain quantitative accuracy for polarizability. The calculations revealed that the water polarizability in the liquid is reduced from that in the gaseous phase by 7–9%. These results suggest significant implications for polarizable water models. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1466–1471, 2002

Bibliography

Morita, A. (2002). Water polarizability in condensed phase: Ab initio evaluation by cluster approach. Journal of Computational Chemistry, 23(15), 1466â1471. Portico.

Authors 1

Akihiro Morita (first)

References 40 Referenced 75

{'key': 'e_1_2_8_2_2', 'first-page': '1954', 'volume-title': 'Molecular Theory of Gases and Liquids', 'author': 'Hirschfelder J. O.'} / Molecular Theory of Gases and Liquids by Hirschfelder J. O.
10.1093/oso/9780198556022.001.0001
10.1007/978-94-015-7658-1_21
{'key': 'e_1_2_8_5_2', 'volume-title': 'Handbook of Chemistry and Physics', 'author': 'Lide D. R.', 'year': '2000'} / Handbook of Chemistry and Physics by Lide D. R. (2000)
10.1063/1.479167
10.1016/S0301-0104(00)00367-0
10.1080/00268970110041218
10.1021/jp012059d
10.1021/ja00007a021
10.1021/j100029a040
10.1063/1.476096
10.1021/jp972578
10.1103/PhysRevLett.84.4072
10.1063/1.1423942
10.1080/00268978300101651
10.1103/PhysRevB.29.1035
10.1063/1.1376165
10.1063/1.1361247
10.1021/cr00031a007
10.1021/j100308a038
{'key': 'e_1_2_8_22_2', 'volume-title': 'Computer Simulation of Liquids', 'author': 'Allen M. P.', 'year': '1991'} / Computer Simulation of Liquids by Allen M. P. (1991)
10.1021/jp013773y
10.1063/1.466439
10.1021/ja00523a008
10.1063/1.464913
10.1103/PhysRevB.37.785
10.1016/0009-2614(94)01027-7
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10.1063/1.1412004
10.1016/S0009-2614(98)00105-5
10.1103/PhysRev.46.618
10.1063/1.446903 / J Chem Phys by Szczêœniak M. M. (1984)
10.1063/1.464131
{'key': 'e_1_2_8_36_2', 'volume-title': 'Gaussian 98', 'author': 'Frisch M. J.', 'year': '2001'} / Gaussian 98 by Frisch M. J. (2001)
10.1063/1.456153
This discussion need not explicitly deal with the polarization anisotropy as justified in Appendix B of ref. 5.
10.1063/1.471208
{'key': 'e_1_2_8_40_2', 'volume-title': 'Kagaku Binran', 'author': 'Oki M.', 'year': '1993'} / Kagaku Binran by Oki M. (1993)
The experimental isotropic polarizability is 1.45 Å3= 9.785 a.u. in ref. 4 while 1.47 Å3= 9.920 a.u. in ref. 39. We adopt here the former newer publication.

Dates

Type	When
Created	22 years, 10 months ago (Oct. 9, 2002, 2:12 a.m.)
Deposited	1 year, 10 months ago (Oct. 9, 2023, 1:58 p.m.)
Indexed	1 month ago (July 23, 2025, 8:54 a.m.)
Issued	22 years, 10 months ago (Oct. 1, 2002)
Published	22 years, 10 months ago (Oct. 1, 2002)
Published Online	22 years, 10 months ago (Oct. 1, 2002)
Published Print	22 years, 8 months ago (Nov. 30, 2002)

Funders 0

None

BibTeX

@article{Morita_2002, title={Water polarizability in condensed phase: Ab initio evaluation by cluster approach}, volume={23}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.10169}, DOI={10.1002/jcc.10169}, number={15}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Morita, Akihiro}, year={2002}, month=oct, pages={1466–1471} }

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