Water dimer in liquid water

J. Bertran; M. F. Ruiz-López; D. Rinaldi; J. L. Rivail

doi:10.1007/BF01113207

Water dimer in liquid water

J. Bertran, M. F. Ruiz-López, D. Rinaldi, J. L. Rivail

Departament de Química

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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.

Idioma original	Anglès
Pàgines (de-a)	181-194
Revista	Theoretica Chimica Acta
Volum	84
Número	3
DOIs	https://doi.org/10.1007/BF01113207
Estat de la publicació	Publicada - 1 de nov. 1992

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10.1007/BF01113207

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@article{b22a436db2d4499ea02678c25ab97de2,

title = "Water dimer in liquid water",

abstract = "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. {\textcopyright} 1992 Springer-Verlag.",

keywords = "Cooperative phenomenon, Liquid state, Self-consistent reaction field, Water dimer, Water-water potential",

author = "J. Bertran and Ruiz-L{\'o}pez, {M. F.} and D. Rinaldi and Rivail, {J. L.}",

year = "1992",

month = nov,

day = "1",

doi = "10.1007/BF01113207",

language = "English",

volume = "84",

pages = "181--194",

number = "3",

}

TY - JOUR

T1 - Water dimer in liquid water

AU - Bertran, J.

AU - Ruiz-López, M. F.

AU - Rinaldi, D.

AU - Rivail, J. L.

PY - 1992/11/1

Y1 - 1992/11/1

N2 - 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.

AB - 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.

KW - Cooperative phenomenon

KW - Liquid state

KW - Self-consistent reaction field

KW - Water dimer

KW - Water-water potential

U2 - 10.1007/BF01113207

DO - 10.1007/BF01113207

M3 - Article

SN - 0040-5744

VL - 84

SP - 181

EP - 194

JO - Theoretica Chimica Acta

JF - Theoretica Chimica Acta

IS - 3

ER -

Water dimer in liquid water

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