Water polarizability in condensed phase: ab initio evaluation by cluster approach.
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.
Morita
Akihiro
A
Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan. morita@kuchem.kyoto-u.ac.jp