Water polarizability in condensed phase: Ab initio evaluation by cluster approach

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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.

Original languageEnglish
Pages (from-to)1466-1471
Number of pages6
JournalJournal of Computational Chemistry
Volume23
Issue number15
DOIs
Publication statusPublished - 2002 Nov 30
Externally publishedYes

Keywords

  • Ab initio
  • Exchange repulsion
  • Polarizability
  • Supermolecule
  • Water

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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