Skip to main content
SpringerLink
Log in

Water clusters: the (H2O)64 case

  • Original Contributions
  • Published:
Zeitschrift für Physik D Atoms, Molecules and Clusters

Abstract

Minimum energy structures and dynamics of (H2O)64 cluster are investigated by molecular dynamics techniques and an empirical potential energy surface. Using plots of the cluster, the oxygen-oxygen distance distribution function, and power spectra, we show the existence of minima with deformed cubic arrangement. These results together with previous calculations on smaller clusters support the conclusion that the cubic type geometries are common among water aggregates.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  1. Belford, D., Campbell, E.S.: J. Chem. Phys.86, 7013 (1987)

    Google Scholar 

  2. Hermansson, K.: J. Chem. Phys.89, 2149 (1988)

    Google Scholar 

  3. Chalasinski, G., Szczesniak, M.M., Cieplak, P., Scheiner, S.: J. Chem. Phys.94, 2873 (1991)

    Google Scholar 

  4. Wojcik, M., Clementi, E.: J. Chem. Phys.85, 3544 (1986)

    Google Scholar 

  5. Plummer, P.L.M., Chen, T.S.: J. Chem. Phys.86, 7149 (1987)

    Google Scholar 

  6. Schröder, K.P.: Chem. Phys.123, 91 (1988)

    Google Scholar 

  7. Kim, K.S., Dupuis, M., Lie, G.C., Clementi, E.: Chem. Phys. Lett.131, 451 (1986)

    Google Scholar 

  8. Dykstra, C.E.: J. Chem. Phys.91, 6472 (1989)

    Google Scholar 

  9. Mhin, B.J., Kim, H.S., Kim, H.S., Yoon, C.W., Kim, K.S.: Chem. Phys. Lett.176, 41 (1991)

    Google Scholar 

  10. Tsai, C.J., Jordan, K.D.: J. Chem. Phys.95, 3850 (1991)

    Google Scholar 

  11. Tsai, C.J., Jordan, K.D.: J. Phys. Chem.97, 5208 (1993)

    Google Scholar 

  12. Brink, G., Glasser, L.: J. Phys. Chem.88, 3412 (1984)

    Google Scholar 

  13. Buffey, I.P., Brown, W.B., Gebbie, H.A.: J. Chem. Soc. Faraday Trans.86, 2357 (1990)

    Google Scholar 

  14. Burke, L.A., Jensen, J.O., Jensen, J.L., Krishnan, P.N.: Chem. Phys. Lett.206, 293 (1993)

    Google Scholar 

  15. Laasonen, K., Parrinello, M., Car, R., Lee, C., Vanderbilt, D.: Chem. Phys. Lett.207, 208 (1993)

    Google Scholar 

  16. Wales, D.J., Ohmine, I.: J. Chem. Phys.98, 7245 (1993)

    Google Scholar 

  17. Wales, D.J., Ohmine, I.: J. Chem. Phys.98, 7257 (1993)

    Google Scholar 

  18. Reimers, J.R., Watts, R.O.: Chem. Phys.85, 83 (1984)

    Google Scholar 

  19. Plummer, P.L.M., Chen, T.S.: J. Phys. Chem.87, 4190 (1983)

    Google Scholar 

  20. Franks, F.: Water, a comprehensive treatise. Vol. 1. New York: Plenum Press 1975

    Google Scholar 

  21. Vegiri, A., Farantos, S.C.: J. Chem. Phys.98, 4059 (1993)

    Google Scholar 

  22. Farantos, S.C., Kapetanakis, S., Vegiri, A.: J. Phys. Chem.97, 12158 (1993)

    Google Scholar 

  23. Cieplak, P., Kollman, P., Lybrand, T.: J. Chem. Phys.92, 6755 (1990)

    Google Scholar 

  24. Matsuoka, O., Clementi, E., Yoshimine, M.: J. Chem. Phys.64, 1351 (1976)

    Google Scholar 

  25. Jorgensen, W.L., Chandrasekhar, J., Madura, J.D., Impey, R.W., Klein, M.L.: J. Chem. Phys.79, 926 (1983)

    Google Scholar 

  26. Niesar, U., Corongiu, G., Clementi, E., Kneller, G.R., Bhattacharya, D.K.: J. Phys. Chem.94, 7949 (1990)

    Google Scholar 

  27. Benson, S.W., Siebert, E.D.: J. Am. Chem. Soc.114, 4269 (1992)

    Google Scholar 

  28. Stillinger, F.H., Weber, T.A.: Phys. Rev. A25, 978 (1982)

    Google Scholar 

  29. Evans, D.J., Murad, S.: Mol. Phys.34, 327 (1977)

    Google Scholar 

  30. Evans, D.J.: Mol. Phys.34, 317 (1977)

    Google Scholar 

  31. 31:Shampine, L.F., Gordon, M.K.: Computer solution of ordinary differential equations. San Francisco: Freeman 1975

    Google Scholar 

  32. Beguelin, A., Dongarra, J., Geist, A., Jiang, W., Manchek, R., Sunderam, V.: PVM 3.0, Parallel Virtual Machine, ORNL/TM-12187 (1993)

  33. Vij, J.K., Hufnagel, F.: Chem. Phys. Lett.155, 153 (1989)

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Chemistry, University of Crete and Institute of Electronic Structure and Laser, Research Center of Crete, FORTH, 711 10, Iraklion, Crete, Greece

    Stavros C. Farantos

Authors
  1. Stavros C. Farantos
    View author publications

    You can also search for this author in PubMed Google Scholar

Additional information

Supported from the European Community SCIENCE program (Grant No SC1*0331-C)

This paper was originally submitted in connection with the 2nd. Int. Conference on Atomic and Nuclear Clusters, Santorini from 28 June–2 July 1993 and is published here as a regular article after an independent refereeing procedure according to the standards of Z. Phys. D

Rights and permissions

Reprints and permissions

About this article

Cite this article

Farantos, S.C. Water clusters: the (H2O)64 case. Z Phys D - Atoms, Molecules and Clusters 31, 213–217 (1994). https://doi.org/10.1007/BF01437839

Download citation

  • Received:

  • Revised:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF01437839

PACS

Search

Navigation