Distributed polarizability of the water dimer: Field-induced charge transfer along the hydrogen bond

The topological partitioning of electronic properties approach at Hartree–Fock level is used to investigate charge transfer response in a water dimer. Distributed polarizability components are employed to calculate the change in electron density under external fields. Field-induced charge flow betwe...

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Bibliographic Details
Published in:The Journal of chemical physics 2001-05, Vol.114 (18), p.7951-7961
Main Authors: in het Panhuis, M., Popelier, P. L. A., Munn, R. W., Ángyán, J. G.
Format: Article
Language:English
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Summary:The topological partitioning of electronic properties approach at Hartree–Fock level is used to investigate charge transfer response in a water dimer. Distributed polarizability components are employed to calculate the change in electron density under external fields. Field-induced charge flow between the water monomers is most significant along the direction of the hydrogen bond. The molecular polarizability of the molecules in the dimer is reduced owing to formation of the hydrogen bond.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1361247