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Water polarizability in condensed phase: Ab initio evaluation by cluster approach
Author(s) -
Morita Akihiro
Publication year - 2002
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.10169
Subject(s) - polarizability , ab initio , cluster (spacecraft) , chemistry , ab initio quantum chemistry methods , liquid water , phase (matter) , work (physics) , molecule , computational chemistry , chemical physics , water cluster , molecular physics , thermodynamics , physics , organic chemistry , hydrogen bond , computer science , programming language
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, 2002