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

Authors

Marc in het Panhuis, University of WollongongFollow
P L A Popelier, UMIST
R W. Munn, UMIST
J G. Angyan, Universite Henri Poincare (Nancy I)

RIS ID

19039

Publication Details

in het Panhuis, M., Popelier, P. L. A., Munn, R. W. & Angyan, J. G. (2001). Distributed polarizability of the water dimer: Field-induced charge transfer along the hydrogen bond. Journal of Chemical Physics, 114 (18), 7951-7961.

Abstract

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.