Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
Electronic properties of a water molecule embedded in a water droplet are studied in the framework of the generalized self-consistent reaction field approach, using ab initio Hartree-Fock and configuration interaction wave functions. Electrostatic and inductive effects of the surrounding water molecules were calculated with the help of configurations drawn from a classical molecular dynamics simulation. Basis-set effects and solute-solvent interaction operator representation are examined. Embedding energies and liquid-phase multipole moments obtained from the present mixed quantum-classical model are compared with corresponding quantities for purely classical water models. © 1996 John Wiley & Sons, Inc.
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