Mixed quantum-classical calculations on the water molecule in liquid phase: influence of a polarizable environment on electronic properties.
In: International Journal of Quantum Chemistry, Jg. 58 (1996) ; Nr. 3, S. 251-265
Zeitschriftenaufsatz / Fach: Chemie
Electronic properties of a water mol. embedded in a water droplet are studied in the framework of the generalized self-consistent reaction field approach, using ab initio Hartree-Fock and CI wave functions. Electrostatic and inductive effects of the surrounding water mols. were calcd. with the help of configurations drawn from a classical mol. dynamics simulation. Basis-set effects and solute-solvent interaction operator representation are examd. Embedding energies and liq.-phase multipole moments obtained from the present mixed quantum-classical model are compared with corresponding quantities for purely classical water models.