Skip to main content
SpringerLink
Log in

Full spin-orbit configuration interaction calculations on electronic states of LiBe

  • Published:
Journal of Cluster Science Aims and scope Submit manuscript

Abstract

Ab initio calculations are reported for the simplest heteronuclear metal cluster, LiBe. Full spin-orbit configuration interaction calculations in the context of relativistic effective core potentials lead to accurate potential energy curves for low-lying states. Results are compared with recent experimental observations and with all electron multi-reference configuration interaction calculations.

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. E. R. Bernstein (ed.),Atomic and Molecular Clusters (Elsevier, New York, 1990).

    Google Scholar 

  2. P. Jena, B. K. Rao, and S. N. Khanna (eds.),Physics and Chemistry of Small Clusters (Plenum Press, New York, 1987).

    Google Scholar 

  3. M. Moskovits (ed.),Metal Clusters (Wiley-Interscience, New York, 1986).

    Google Scholar 

  4. D. R. Salahub and M. C. Zerner (eds.)The Challenge of d and f Electrons (ACS Symposium Series 394, Washington, 1989).

  5. D. F. Shriver, H. D. Kaesz, and R. D. Adams (eds.),The Chemistry of Metal Cluster Complexes (VCH Publishers, New York, 1990).

    Google Scholar 

  6. M. D. Morse (1986).Chem. Rev. 86, 1949.

    Google Scholar 

  7. V. E. Bondybey (1985).Science 227, 125.

    Google Scholar 

  8. V. E. Bondybey and J. H. English (1981).J. Chem. Phys. 74, 6978.

    Google Scholar 

  9. D. E. Powers, S. G. Hansen, M. E. Geusic, A. C. Puiu, J. B. Hopkins, T. G. Dietz, M. A. Duncan, P. R. R. Langridge-Smith, and R. E. Smalley (1982).J. Phys. Chem. 86, 2556.

    Google Scholar 

  10. R. S. Mulliken and W. C. Ermler,Polyatomic Molecules: Results of Ab Initio Calculations (Academic Press, New York, 1981).

    Google Scholar 

  11. W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. Pople,Ab Initio Molecular Orbital Theory (Wiley, New York, 1986).

    Google Scholar 

  12. M. Krauss and W. J. Stevens (1984).Annu. Rev. Phys. Chem. 35, 357.

    Google Scholar 

  13. P. A. Christiansen, W. C. Ermler, and K. S. Pitzer (1985).Annu. Rev. Phys. Chem. 36, 407.

    Google Scholar 

  14. K. Balasubramanian (1989).J. Phys. Chem. 93, 6585.

    Google Scholar 

  15. W. C. Ermler, R. B. Ross, and P. A. Christiansen (1988).Adv. Quant. Chem. 19, 39.

    Google Scholar 

  16. R. Schlachta, I. Fischer, P. Rosmus, and V. Bondybey (1986).Chem. Phys. Lett. 127, 50.

    Google Scholar 

  17. R. O. Jones (1980).J. Chem. Phys. 72, 3197.

    Google Scholar 

  18. P. H. Blustin and J. W. Lennett (1974).J. Chem. Soc. Faraday Trans. II 70, 826.

    Google Scholar 

  19. A. A. Safonov, V. E. Khrustov, and N. F. Stepanov (1983).Zh. Strukt. Khim. 24, 168.

    Google Scholar 

  20. W. Pewestorf, V. Bonacic-Koutecky, and J. Koutecky (1988).J. Chem. Phys. 89, 5794.

    Google Scholar 

  21. I. Fischer, V. E. Bondybey, P. Rosmus, and H. J. Werner (submitted toChem. Phys.).

  22. P. A. Christiansen, Y. S. Lee, and K. S. Pitzer (1979).J. Chem. Phys. 71, 4445.

    Google Scholar 

  23. J. P. Desclaux (1975).Comp. Phys. Commun. 9, 31.

    Google Scholar 

  24. Y. S. Lee, W. C. Ermler, and K. S. Pitzer (1977).J. Chem. Phys. 67, 5861.

    Google Scholar 

  25. W. C. Ermler, Y. S. Lee, P. A. Christiansen, and K. S. Pitzer (1981).Chem. Phys. Lett. 81, 70.

    Google Scholar 

  26. R. M. Pitzer and N. W. Winter (1988).J. Phys. Chem. 92, 3061.

    Google Scholar 

  27. L. F. Pacios and P. A. Christiansen (1985).J. Chem. Phys. 82, 2664.

    Google Scholar 

  28. M. M. Hurley, L. F. Pacios, P. A. Christiansen, R. B. Ross, and W. C. Ermler (1986).J. Chem. Phys. 84, 6840.

    Google Scholar 

  29. L. A. LaJohn, P. A. Christiansen, R. B. Ross, T. Atashroo, and W. C. Ermler, (1987).J. Chem. Phys. 87, 2812.

    Google Scholar 

  30. R. B. Ross, J. M. Powers, T. Atashroo, W. C. Ermler, L. A. LaJohn, and P. A. Christiansen.J. Chem. Phys. (in press).

  31. H. J. Werner and W. Meyer (1976).Phys. Rev. A13, 13.

    Google Scholar 

  32. L. G. M. Pettersson, P. E. M. Siegbahn, and S. Ismail (1985).Chem. Phys. 82, 355.

    Google Scholar 

  33. P. A. Christiansen (1986).Chem. Phys. Lett. 127, 50.

    Google Scholar 

  34. W. Muller, J. Flesch, and W. Meyer (1984).J. Chem. Phys. 80, 3297.

    Google Scholar 

  35. L. A. LaJohn, Ph.D. thesis, Clarkson University, 1990.

  36. P. A. Christiansen, K. Balasubramanian, and K. S. Pitzer (1982).J. Chem. Phys. 76, 5087.

    Google Scholar 

  37. R. J. Harrison and N. C. Handy (1983).Chem. Phys. Lett. 95, 386.

    Google Scholar 

  38. R. J. Harrison and N. C. Handy (1983).Chem. Phys. Lett. 98, 97.

    Google Scholar 

  39. C. W. Bauschlicher, S. R. Langhoff, N. C. Handy, and P. J. Knowles (1986).J. Chem. Phys. 85, 1469.

    Google Scholar 

  40. P. J. Knowles and N. C. Handy (1989).J. Chem. Phys. 91, 2396.

    Google Scholar 

  41. J. Paldus, J. Cizek, and I. Shavitt (1972).Phys. Rev. A5, 50.

    Google Scholar 

  42. C. E. Moore (1949).Natl. Bur. Stand. Circ. 1, 467.

    Google Scholar 

Download references

Author information

Author notes

  1. W. C. Ermler (Ohio Supercomputer Center Visiting Scientist)

    Present address: Department of Chemistry and Chemical Engineering, Stevens Institute of Technology, Hoboken, New Jersey

Authors and Affiliations

  1. Department of Chemistry, The Ohio State University, 43210, Columbus, Ohio

    K. Pak, C. W. Kern & V. E. Bondybey

  2. Institut für Physikalische und Theoretische Chemie, T.U. München, 8046, Garching, Germany

    V. E. Bondybey

Authors
  1. K. Pak
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. W. C. Ermler
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. C. W. Kern
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. V. E. Bondybey
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

About this article

Cite this article

Pak, K., Ermler, W.C., Kern, C.W. et al. Full spin-orbit configuration interaction calculations on electronic states of LiBe. J Clust Sci 2, 19–28 (1991). https://doi.org/10.1007/BF00702932

Download citation

  • Received:

  • Accepted:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF00702932

Keywords

Search

Navigation