Electronic Properties of Water Clusters by an Effective Hamiltonian Treatment

  • D. E. Hagen
  • L. Jin
  • M. S. Choe
  • C. K. Lutrus
  • T. Oshiro
  • S. H. Suck Salk


A computationally efficient semi-empirical effective Hamiltonian method1–3 for treating molecular clusters was recently developed. This treatment led to reliable intermolecular binding energies and electronic properties for hydrogen-bonded water clusters in agreement with ab initio calculations4, while other semi-empirical theories failed.5


Dipole Moment Cluster Size Ionization Energy Ionization Potential Water Cluster 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.


Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.


  1. 1.
    S.H. Suck Salk, T.S. Chen, D.E. Hagen, and CK. Lutrus, Theor. Chim. Acta 70, 3 (1986).CrossRefGoogle Scholar
  2. 2.
    S.H. Suck Salk, and CK. Lutrus, Phys. Rev. A., submitted.Google Scholar
  3. 3.
    S.H. Suck Salk, and CK. Lutrus, in this issue.Google Scholar
  4. 4.
    S. Tomoda, and K. Kimura, Chem. Phys. Lett. 102, 560 (1983).ADSCrossRefGoogle Scholar
  5. 5.
    W. Thiel, Theor. Chim. Acta 48, 357 (1978);CrossRefGoogle Scholar
  6. 5a.
    M. Gordon, D. Tallman, C Monroe, M. Steinbach, and J. Ambrust, J. Am. Chem. Soc. 97, 1326 (1975);CrossRefGoogle Scholar
  7. 5b.
    T. Zielenski, D. Breen, and R. Rein, J. Am. Chem. Soc. 100, 6266 (1978);CrossRefGoogle Scholar
  8. 5c.
    G. Klopman, P. Andreozzi, A. Hoffinger, O. Kibuchi, and M. Dewar, J. Am. Chem. Soc. 100, 6268 (1978).CrossRefGoogle Scholar
  9. 6.
    K. Kimura, S. Katzumata, Y. Achiba, T. Yamazaki, and S. Iwata, in ‘Handbook of Photoelectron Spectra of Fundamental Organic Molecules’ (Halsted Press, New York, 1981).Google Scholar
  10. 7.
    S. Tomoda, Y. Achiba, and K. Kimura, Chem. Phys. Lett. 87, 197 (1982).ADSCrossRefGoogle Scholar
  11. 8.
    A. Yencha, H. Kubota, T. Fukuyma, T. Kondow, and K. Kuuchitsu, J. Electron Spectry 23, 431 (1981).CrossRefGoogle Scholar
  12. 9.
    D. Eisenberg, and W. Kauzmann, ‘The Structure and Properties of Water’ (Oxford Press, London 1969).Google Scholar
  13. 10.
    L.A. Curtiss, and J.A. Pople, J. Mol. Spectro. 55, 1 (1975).ADSCrossRefGoogle Scholar
  14. 11.
    O. Matsuoka, E. Clementi, and M. Yoshimmine, J. Chem. Phys. 64, 1315 (1976);CrossRefGoogle Scholar
  15. 11a.
    K. Morokuma, and L. Pederson, J. Chem. Phys. 48, 3275 (1968);ADSCrossRefGoogle Scholar
  16. 11b.
    K. Morokuma, and J.R. Winich, J. Chem. Phys. 52, 1301 (1970);ADSCrossRefGoogle Scholar
  17. 11c.
    D. Hankins, J.W. Moskowitz, and F.H. Stillinger, J. Chem. Phys. 53, 4544 (1970);ADSCrossRefGoogle Scholar
  18. 11d.
    J. Del Bene, and J.A. Pople, J. Chem. Phys. 52, 4858 (1970);ADSCrossRefGoogle Scholar
  19. 11e.
    H. Popkie, H. Kistenmacher, and E. Clementi, J. Chem. Phys. 58, 5296 (1973);CrossRefGoogle Scholar
  20. 11f.
    G.H.F. Diercksen, Theor. Chim. Acta 21, 335 (1971);CrossRefGoogle Scholar
  21. 11g.
    G.H.F. Diercksen, Theor. Chim. Acta 26, 249 (1975);CrossRefGoogle Scholar
  22. 11h.
    P.A. Kollman, and L.C Allen, J. Chem. Phys. 51, 3286 (1969);ADSCrossRefGoogle Scholar
  23. 11i.
    E. Clementi, ‘Lecture Notes in Chemistry 2’ (Springer, Berlin, Heidelberg, New York, 1976).Google Scholar
  24. 12.
    M.J.S. Dewar, ‘The Molecular Orbital Theory of Organic Chemistry’ (McGraw Hill, New York, 1967).Google Scholar
  25. 13.
    R. Bingham, M. Dewar, and D. Lo, J. Am. Chem. Soc. 97, 1285 (1975).CrossRefGoogle Scholar
  26. 14.
    M.J.S. Dewar, and W. Thiel, J. Am. Chem. Soc. 99, 4899 (1977);CrossRefGoogle Scholar
  27. 14a.
    M.J.S. Dewar, and W. Thiel, J. Am. Chem. Soc. 99, 4907 (1977);CrossRefGoogle Scholar
  28. 14b.
    M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart, J. Am. Chem. Soc. 107, 3904 (1985).Google Scholar
  29. 15.
    S.H. Suck Salk, J.L. Kassner, and Y. Yamaguchi, Appl. Opt. 18, 2609 (1979);ADSCrossRefGoogle Scholar
  30. 15a.
    S.H. Suck Salk, A.E. Wetmore, T.S. Chen, and J.L. Kassner, Appl. Opt. 21, 1610 (1982);ADSCrossRefGoogle Scholar
  31. 15b.
    V. Young, S.H. Suck Salk, and E.W. Hellmuth, J. Appl. Phys. 50, 6088 (1979);ADSCrossRefGoogle Scholar
  32. 15c.
    M.J.S. Dewar, Y. Yamaguchi, and S.H. Suck Salk, Chem. Phys. 43, 145 (1979).CrossRefGoogle Scholar
  33. 16.
    J. Reimmers, R. Waats, and M. Klein, Chem. Phys. 64, 95 (1982).CrossRefGoogle Scholar

Copyright information

© Plenum Press, New York 1987

Authors and Affiliations

  • D. E. Hagen
    • 1
  • L. Jin
    • 1
  • M. S. Choe
    • 1
  • C. K. Lutrus
    • 1
  • T. Oshiro
    • 1
  • S. H. Suck Salk
    • 1
  1. 1.Department of Physics and Graduate Center for Cloud, Physics ResearchUniversity of Missouri-RollaRollaUSA

Personalised recommendations