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Water dimer in liquid water (1992)

Bertran, J. ; Ruiz-López, M. F. ; Rinaldi, D. ; [et al.]

Springer

Theoretical chemistry accounts 84 (1992), S. 181-194

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ISSN: 1432-2234

Keywords: Water dimer ; Self-consistent reaction field ; Cooperative phenomenon ; Liquid state ; Water-water potential

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Summary 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++(2d,2p) 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01113207

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