Water polarizability in condensed phase: ab initio evaluation by cluster approach |
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Authors: | Morita Akihiro |
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Institution: | Department of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan. morita@kuchem.kyoto-u.ac.jp |
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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. |
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Keywords: | polarizability water supermolecule ab initio exchange repulsion |
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