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Journal of Structural Chemistry

, Volume 46, Supplement 1, pp S188–S194 | Cite as

Combinatorial structure optimization of polyhedral water clusters based on discrete models of intermolecular interaction

  • M. V. Kirov
Article

Abstract

Energetically most favorable configurations of polyhedral water clusters were calculated using a new discrete model allowing for electrostatic interactions between molecules being the second and third neighbors in a hydrogen-bond network. Calculation results are presented with pair-additive potentials ST2, TIP4P, and TIP5P and compared with the results of recent quantum-chemical calculations. Energetically most favorable structures of cyclic water clusters and extended gas hydrate frameworks are discussed.

Keywords

cluster water polyhedron hydrogen bond intermolecular interaction pair-additive potentials cooperativity 

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Copyright information

© Springer Science+Business Media, Inc. 2005

Authors and Affiliations

  • M. V. Kirov
    • 1
  1. 1.Institute of Earth Cryosphere, Siberian DivisionRussian Academy of SciencesTyumen

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