Jansen, Georg; Colonna, Francois; Angyan, Janos G.:
Mixed quantum-classical calculations on the water molecule in liquid phase: influence of a polarizable environment on electronic properties.
1996
In: International Journal of Quantum Chemistry, Jg. 58 (1996), Heft 3, S. 251 - 265
Artikel/Aufsatz in Zeitschrift / Fach: Chemie
Titel:
Mixed quantum-classical calculations on the water molecule in liquid phase: influence of a polarizable environment on electronic properties.
Autor(in):
Jansen, Georg im Online-Personal- und -Vorlesungsverzeichnis LSF anzeigen; Colonna, Francois; Angyan, Janos G.
Erscheinungsjahr
1996
Erschienen in:
International Journal of Quantum Chemistry, Jg. 58 (1996), Heft 3, S. 251 - 265
ISSN

Abstract:

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.