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Ab initio study of intermolecular potential of H2O trimer
The Journal of Chemical Physics (1991)
  • G. Chalasinski
  • M. M. Szczesniak
  • P. Cieplak
  • Steve Scheiner, Utah State University

Nonadditive contribution to the interaction energy in water trimer is analyzed in terms of Heitler–London exchange, SCF deformation, induction and dispersion nonadditivities. Nonadditivity originates mainly from the SCF deformation effect which is due to electric polarization. However, polarization does not serve as a universal mechanism for nonadditivity in water. In the double‐donor configuration, for example, the Heitler–London exchange contribution is the most important and polarization yields the wrong sign. Correlation effects do not contribute significantly to the nonadditivity. A detailed analysis of the pair potential is also provided. The present two‐body potential and its components are compared to the existing ab initio potentials (MCY) as well as to empirical ones (RWK2,TIP,SPC). The ways to improve these potentials are suggested.

  • Ab,
  • initio,
  • study,
  • intermolecular,
  • potential,
  • H2O,
  • trimers
Publication Date
January 1, 1991
Publisher Statement

Originally published by American Institute of Physics in the Journal of Chemical Physics.

Publisher's PDF can be accessed through the remote link.

Citation Information
Ab initio study of intermolecular potential of H[sub 2]O trimer G. Chalasinski, M. M. Szczesniak, P. Cieplak, and S. Scheiner, J. Chem. Phys. 94, 2873 (1991), DOI:10.1063/1.459809