Advertisement

A Theoretical Study of Hg⋯Arn (n=1, 2, 3) Clusters Excited in the Hg(3P←1S) Spectral Region

  • Octavio Roncero
  • J. Alberto Beswick
  • Nadine Halberstadt
  • Benoît Soep
Part of the NATO ASI Series book series (NSSB, volume 227)

Abstract

A quantum mechanical theoretical study of Hg...Arn (n = 1, 2, 3) Van der Waals complexes under Hg(3P←1S) electronic excitation is presented. The potential energy surfaces are calculated assuming additivity of the atom-atom pairwise interactions. The Hg...Ar potential is obtained from inversion of electronic spectra using a previously proposed model. For Ar2 the best available empirical potential is used. In the excited electronic manifold, the non-spherical character of the Hg(3P) state is taken into account by appropriate rotations of the wavefunctions in the molecular frame. This allows the determination of electronically excited diabatic potential energy surfaces and couplings. Diagonalization of the most strongly coupled states provides adiabatic potential energy surfaces. Electronic spectral shifts are estimated by computing vertical energy differences.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1 -.
    K. Fuke, T. Saito and K. Kaya, J. Chem. Phys. 79, 2487 (1983); ibid., 81, 2591 (1984).Google Scholar
  2. 2 a).
    C. Jouvet and B. Soep, J. Chem. Phys. 80, 2229 (1984)ADSCrossRefGoogle Scholar
  3. b).
    C. Jouvet, Thesis, Université de Paris-Sud (1985)Google Scholar
  4. c).
    C. Jouvet and J.A. Beswick, J. Chem. Phys. 86, 5500 (1987).ADSCrossRefGoogle Scholar
  5. 3 -.
    M.C. Duval, C. Jouvet and B. Soep, Chem. Phys. Lett. 119, 317 (1985).ADSCrossRefGoogle Scholar
  6. 4 -.
    W.H. Breckenridge, M.C. Duval, C. Jouvet and B. Soep, Chem. Phys. Lett. 122, 181 (1985).ADSCrossRefGoogle Scholar
  7. 5 -.
    K. Fuke, S. Nonose and K. Kaya, J. Chem. Phys. 85, 1696 (1986).ADSCrossRefGoogle Scholar
  8. 6 -.
    K. Yamanouchi, J. Fukuyama, H. Horiguchi, S. Tsuchiya, K. Fuke, T. Saito and K. Kaya, J. Chem. Phys. 85, 1806 (1986).ADSCrossRefGoogle Scholar
  9. 7 a).
    M.C. Duval, O. Benoist D’Azy, W.H. Breckenridge, C. Jouvet and B. Soep, J. Chem. Phys. 85, 6324 (1986)ADSCrossRefGoogle Scholar
  10. b).
    M.C. Duval, Thesis, Université de Paris-Sud (1989).Google Scholar
  11. 8 -.
    M.C. Duval and B. Soep, Chem. Phys. Lett. 141, 225 (1987).ADSCrossRefGoogle Scholar
  12. 9 -.
    K. Fuke, T. Saito, S. Nonose and K. Kaya, J. Chem. Phys. 86, 4745 (1987).ADSCrossRefGoogle Scholar
  13. 10 -.
    K. Yamanouchi, S. Isogai, M. Okunishi and S. Tsuchiya, J. Chem. Phys. 88, 205 (1988).ADSCrossRefGoogle Scholar
  14. 11 -.
    M.C. Duval, B. Soep, R.D. van Zee, W.B. Bosme and T.S. Zwier, J. Chem. Phys. 88, 2148 (1988).ADSCrossRefGoogle Scholar
  15. 12 -.
    K. Yamanouchi, S. Isogai, S. Tsuchiya, M.C. Duval, C. Jouvet, O. Benoist d’Azy and B. Soep, J. Chem. Phys. 89, 2975 (1988).ADSCrossRefGoogle Scholar
  16. 13 -.
    T. Tsuchizawa, K. Yamanouchi and S. Tsuchiya, J. Chem. Phys. 89, 4646 (1988).ADSCrossRefGoogle Scholar
  17. 14 a).
    R.D. van Zee, S.C. Blankespoor and T.S. Zwier, Chem. Phys. Lett. 158, 306 (1989); b) T.S. Zwier, private communication.Google Scholar
  18. 15 -.
    C. Jouvet, C. Lardeux-Dedonder, M. Richard-Viard and D. Solgadi, to be published.Google Scholar
  19. 16 -.
    R.A. Aziz and M.J. Slaman, Mol. Phys. 58, 679 (1986).ADSCrossRefGoogle Scholar
  20. 17 -.
    E.A. Colbourn and A.E. Douglas, J. Chem. Phys. 65, 1741 (1976).ADSCrossRefGoogle Scholar
  21. 18 -.
    P.R. Herman, P.E. La Rocque and B.P. Stoicheff, J. Chem. Phys. 89, 4535 (1988).ADSCrossRefGoogle Scholar
  22. 19 -.
    F.H. Mies, W.J. Stevens and M. Krauss, J. Mol. Spect. 72, 303 (1978).ADSCrossRefGoogle Scholar
  23. 20 -.
    E.E. Nikitin, J. Chem. Phys. 43, 744 (1965)ADSCrossRefGoogle Scholar
  24. E.E. Nikitin, Adv. Chem. Phys. 28, 317 (1975)Google Scholar
  25. E.E. Nikitin and B.M. Smirnov, Sov. Phys. Ups. 21, 95 (1978).ADSCrossRefGoogle Scholar
  26. 21.
    R.N. Zare, in Angular Momentum, A Wiley-Interscience Publication, New York, 1988.Google Scholar

Copyright information

© Plenum Press, New York 1990

Authors and Affiliations

  • Octavio Roncero
    • 1
  • J. Alberto Beswick
    • 1
  • Nadine Halberstadt
    • 2
  • Benoît Soep
    • 2
  1. 1.LUREUniversité de Paris SudOrsayFrance
  2. 2.Laboratoire de Photophysique MoléculaireUniversité Paris-SudOrsayFrance

Personalised recommendations