A Hirshfeld partitioning of polarizabilities of water clusters

A. Krishtal, P. Senet, M. Yang, C. Van Alsenoy

Research output: Contribution to journalArticlepeer-review

64 Scopus citations

Abstract

A new Hirshfeld partitioning of cluster polarizability into intrinsic polarizabilities and charge delocalization contributions is presented. For water clusters, density-functional theory calculations demonstrate that the total polarizability of a water molecule in a cluster depends upon the number and type of hydrogen bonds the molecule makes with its neighbors. The intrinsic contribution to the molecular polarizability is transferable between water molecules displaying the same H-bond scheme in clusters of different sizes, and geometries, while the charge delocalization contribution also depends on the cluster size. These results could be used to improve the existing force fields.

Original languageEnglish (US)
Article number034312
JournalJournal of Chemical Physics
Volume125
Issue number3
DOIs
StatePublished - 2006
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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