A Hirshfeld partitioning of polarizabilities of water clusters - Archive ouverte HAL
Article Dans Une Revue The Journal of Chemical Physics Année : 2006

A Hirshfeld partitioning of polarizabilities of water clusters

Résumé

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.
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Dates et versions

hal-00437220 , version 1 (30-11-2009)

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A. Krishtal, Patrick Senet, M. Yang,, C. van Alsenoy. A Hirshfeld partitioning of polarizabilities of water clusters. The Journal of Chemical Physics, 2006, 125 (3), pp.034312. ⟨10.1063/1.2210937⟩. ⟨hal-00437220⟩
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