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

The topological partitioning of electronic properties approach at Hartree-F ock 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 en the water monomers is most significant along the direction of the hydrog en bond. The molecular polarizability of the molecules in the dimer is redu ced owing to formation of the hydrogen bond. (C) 2001 American Institute of Physics.