Skip to main content
SpringerLink
Log in

Ab initio calculation of the potential surfaces and the electronic transition moments for the valence and Rydberg doublet electronic states of BH2

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

Abstract

The bending and symmetric stretching potential curves for the low-lying doublet electronic states of the BH2 radical are calculated by means of the configuration interaction method. Special attention is paid to consideration of the interaction between valence and Rydberg-type species. The dissociation of BH2 in its various electronic states into H + B + H is studied. The results of calculations predict a complicated structure of both, the absorption and emission spectra caused by a number of avoided crossings between the excited states of the same symmetry in the geometry region close to the equilibrium geometry of the ground state.

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. Herzberg, G., Johns, J.W.C.: Proc. R. Soc. London A298, 142 (1967)

    Google Scholar 

  2. Harrison, J.A., Meads, R.F., Phillips, L.F.: Chem. Phys. Lett.148, 125 (1988)

    Google Scholar 

  3. Knight Jr., L.B., Viniski, M., Miller, P., Arrington, C.A., Feller, D.: J. Chem. Phys.91, 4468 (1989)

    Google Scholar 

  4. Bender, C.F., Schaefer III, H.F.: J. Mol. Spectrosc.37, 423 (1971)

    Google Scholar 

  5. Staemmler, V., Jungen, M.: Chem. Phys. Lett.16, 187 (1972)

    Google Scholar 

  6. Brown, R.D., Williams, G.R.: Mol. Phys.25, 673 (1973)

    Google Scholar 

  7. Williams, G.R., Henneker, W.H.: Mol. Phys.27, 1463 (1974)

    Google Scholar 

  8. Dill, J.D., Schleyer, P.R., Pople, J.A.: J. Am. Chem. Soc.97, 3402 (1975)

    Google Scholar 

  9. Perić, M., Peyerimhoff, S.D., Buenker, R.J.: Can. J. Chem.59, 1318 (1981)

    Google Scholar 

  10. Perić, M., Krmar, M.: Bull. Soc. Chim. Beograd.47, 43 (1982)

    Google Scholar 

  11. Brommer, M., Rosmus, P., Carter, S., Handy, N.C.: Mol. Phys.77, 549 (1992)

    Google Scholar 

  12. Fernandez, B., Jorgensen, P., Byberg, J., Olsen, J., Helgaker, T., Jensen, H.J.A.: J. Chem. Phys.97, 3412 (1992)

    Google Scholar 

  13. Staikova, M., Perić, M., Engels, B.: J. Mol. Spectrosc.163, 221 (1994)

    Google Scholar 

  14. Perić, M., Ostojić, B.: J. Serb. Chem. Soc. (in press)

  15. Dunning Jr., T.H.: J. Chem. Phys.53, 2823 (1970)

    Google Scholar 

  16. Lie, G.C., Clementi, E.: J. Chem. Phys.60, 1275 (1974)

    Google Scholar 

  17. Perić, M., Peyerimhoff, S.D.: Mol. Phys.78, 855 (1993)

    Google Scholar 

  18. Lorenzen-Schmidt, H., Perić, M., Peyerimhoff, S.D.: J. Chem. Phys.98, 525 (1993)

    Google Scholar 

  19. Perić, M., Peyerimhoff, S.D.: J. Mol. Struct.297, 347 (1993)

    Google Scholar 

  20. Dunning Jr., T.H., Hay, P.J.: In: Modern theoretical chemistry, Schaefer III, H.F. (ed.), vol. 3, p. 1. New York: Plenum Press 1977

    Google Scholar 

  21. Buenker, R.J., Peyerimhoff, S.D.: Theor. Chim. Acta35, 33 (1974); Theor. Chim. Acta39, 217 (1975); Buenker, R.J., Peyerimhoff, S.D., Butscher, W.: Mol. Phys.35, 771 (1978)

    Google Scholar 

  22. Langhoff, S.R., Davidson, E.R.: Int. J. Quant. Chem.8, 61 (1974)

    Google Scholar 

  23. Peyerimhoff, S.D.: Gazz. Chim. Ital.108, 411 (1978)

    Google Scholar 

  24. Bashkin, S., Stoner, Jr. J.O.: Atomic energy levels and grotrian diagrams, vol. 1. North-Holland: Elsevier 1975

    Google Scholar 

  25. Herzberg, G.: Molecular spectra and molecular structure. III Electronic spectra and electronic structure of polyatomic molecules. Van Nostrand 1966

  26. Huber, K.P., Herzberg, G.: Molecular spectra and molecular structure. IV Constants of diatomic molecules. Van Nostrand 1979

Download references

Author information

Author notes

  1. M. Perić & B. Ostojić

    Present address: Faculty of Physical Chemistry, University of Belgrade, Studentski trg 16, P.O. Box 550, 11001, Belgrade, Yugoslavia

Authors and Affiliations

  1. Institut für Physikalische und Theoretische Chemie, Universität Bonn, Wegelerstrasse 12, D-53115, Bonn, Germany

    M. Perić, B. Ostojić & S. D. Peyerimhoff

Authors
  1. M. Perić
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. B. Ostojić
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. S. D. Peyerimhoff
    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

Perić, M., Ostojić, B. & Peyerimhoff, S.D. Ab initio calculation of the potential surfaces and the electronic transition moments for the valence and Rydberg doublet electronic states of BH2 . Z Phys D - Atoms, Molecules and Clusters 34, 241–249 (1995). https://doi.org/10.1007/BF01437569

Download citation

  • Received:

  • Revised:

  • Issue Date:

  • DOI: https://doi.org/10.1007/BF01437569

PACS

Search

Navigation