Theoretica chimica acta

, Volume 62, Issue 2, pp 175–181 | Cite as

Ab initio study of some excited states of A1H

  • F. Marinelli
  • A. Allouche
Original Investigations


The propagator approach yields excitation energies (polarization propagator) and ionization potentials (electron propagator) without the computation of separate ground state and final state wavefunctions and is well suited for studying dynamical properties. These methods are applied to AlH molecule: excitation energies, ionization potential, optical and generalized oscillator strengths.

Key words

Electron and polarization propagators Dynamical properties of diatomic molecule: AlH 


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  1. 1.
    Allouche, A., Marinelli, F.: J. Phys. B: At. Mol. Phys.14, 2069 (1981)Google Scholar
  2. 2.
    Sotirouski, P.: Astron. Astrophys. Otsh. Suppt.6, 85 (1972)Google Scholar
  3. 3.
    Herbig, G. H., Zappala, R. R.: Z. Astrophys.68, 423 (1968)Google Scholar
  4. 4.
    Oddershede, J., Jørgensen, P.: J. Chem. Phys.66, 1541 (1977)Google Scholar
  5. 5.
    Linderberg, J., Örhn, Y.: Propagators in Quantum Chemistry. London: Academic Press 1973Google Scholar
  6. 6.
    Oddershede, J.: Adv. Quant. Chem.11, 275 (1978)Google Scholar
  7. 7.
    Pickup, B. T., Goscinski, O.: Mol. Phys.26, 1013 (1973)Google Scholar
  8. 8.
    Löwdin, P. O.: J. Mol. Spectry.10, 12 (1963)Google Scholar
  9. 9.
    Jørgensen, P.: Annu. Rev. Phys. Chem.26, 259 (1975)Google Scholar
  10. 10.
    Inokuti, M.: Rev. Mod. Phys.43, 297 (1971)Google Scholar
  11. 11.
    McCurdy, C. N. J., McKoy, V.: J. Chem. Phys.61, 2820 (1974)Google Scholar
  12. 12.
    Lassettre, E. N.: J. Chem. Phys.43, 4479 (1965)Google Scholar
  13. 13.
    Cade, P. E., Huo, W. M.: J. Chem. Phys.47, 654 (1967)Google Scholar
  14. 14.
    Grimaldi, F., Lecourt, A., Lefebvre-Brion, H., Moser, C. M.: J. Mol. Spectry.20, 341 (1966)Google Scholar
  15. 15.
    Zeeman, P. W., Ritter, G. J.: Can. J. Phys.32, 555 (1954)Google Scholar
  16. 16.
    Kleeman, B.: Ark. Fys.6, 407 (1953)Google Scholar
  17. 17.
    Herzberg, G.: Spectra of Diatomic Molecules. Princeton (New Jersey): D. Van Nostrand Company 1950Google Scholar
  18. 18.
    Avery, J., Cook, M.: Theoret. Chim. Acta35, 99 (1974)Google Scholar
  19. 19.
    Oddershede, J., Jørgensen, P., Beebe, N. H. F.: Int. J. Quant. Chem.12, 655 (1977)Google Scholar
  20. 20.
    Purvis, J., Ohrn, Y.: J. Chem. Phys.60, 4063 (1974)Google Scholar

Copyright information

© Springer-Verlag 1982

Authors and Affiliations

  • F. Marinelli
    • 1
  • A. Allouche
    • 1
  1. 1.Laboratoire de Chimie ThéoriqueUniversité de ProvenceFrance

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