Water polarizability in condensed phase: Ab initio evaluation by cluster approach
- 1 October 2002
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 23 (15) , 1466-1471
- https://doi.org/10.1002/jcc.10169
Abstract
The 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, 2002Keywords
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