Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 23, Issue 15, Pages 1466-1471Publisher
WILEY
DOI: 10.1002/jcc.10169
Keywords
polarizability; water; supermolecule; ab initio; exchange repulsion
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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. (C) 2002 Wiley Periodicals, Inc.
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