ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
