Premium
Mixed quantum—classical calculations on the water molecule in liquid phase: Influence of a polarizable environment on electronic properties
Author(s) -
Jansen Georg,
Colonna François,
Ángyán János G.
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)58:3<251::aid-qua3>3.0.co;2-x
Subject(s) - multipole expansion , polarizability , quantum , chemistry , wave function , electronic structure , molecule , molecular dynamics , ab initio , embedding , field (mathematics) , basis set , operator (biology) , representation (politics) , molecular physics , computational chemistry , physics , quantum mechanics , biochemistry , mathematics , repressor , artificial intelligence , computer science , transcription factor , pure mathematics , gene , politics , political science , law
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.