A Self-Consistent Reaction Field Model is used to study the effect of the molecular environment on the electronic distribution and on the equilibrium geometry of the water dimer in liquid water. Computations are performed at the 6-311G++(2 d,2 p) MP2 level. Comparison of the results for the monomer and the dimer, in a vacuum and in the liquid, is made in order to gain a deeper insight on the cooperative phenomenon. The discussion emphasizes the trends which should be considered for deriving more sophisticated water-water potentials. © 1992 Springer-Verlag.
|Journal||Theoretica Chimica Acta|
|Publication status||Published - 1 Nov 1992|
- Cooperative phenomenon
- Liquid state
- Self-consistent reaction field
- Water dimer
- Water-water potential