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Mapped Fourier methods for long-range molecules: Application to perturbations in the Rb2(0<sub>u</sub><sup>+</sup>) photoassociation spectrum

J. Chem. Phys. 110, 9865 (1999); doi:10.1063/1.478860

Issue Date: 22 May 1999

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V. Kokoouline
Laboratoire Aimé Cotton, Bât. 505, Campus d'Orsay, 91405 Orsay Cedex, France
The Institute of Physics, Saint-Petersburg State University, Saint-Petersburg 198904, Russia

O. Dulieu
Laboratoire Aimé Cotton, Bât. 505, Campus d'Orsay, 91405 Orsay Cedex, France

R. Kosloff
The Fritz Haber Research Center for Molecular Dynamics, The Hebrew University of Jerusalem, Jerusalem 91904, Israel

F. Masnou-Seeuws
Laboratoire Aimé Cotton, Bât. 505, Campus d'Orsay, 91405 Orsay Cedex, France
Numerical calculations of vibrational levels of alkali dimers close to the dissociation limit are developed in the framework of a Fourier Grid Hamiltonian method. The aim is to interpret photoassociation experiments in cold atom samples. In order to avoid the implementation of very large grids we propose a mapping procedure adapted to the asymptotic R–n behavior of the long-range potentials. On a single electronic potential, this allows us to determine vibrational wave functions extending up to 500a0 using a minimal number of grid points. Calculations with two electronic states, A 1 Sigma<sub>u</sub><sup>+</sup> and b 3 Piu states, both correlated to the Rb(5s) + Rb(5p) dissociation limit, coupled by fine structure are presented. We predict strong perturbation effects in the Rb2(0<sub>u</sub><sup>+</sup>) spectrum, manifested under the 5s, 5p 2P1/2 dissociation limit by an oscillatory behavior of the rotational constants. ©1999 American Institute of Physics.
History: Received 10 November 1998; accepted 18 February 1999
Permalink: http://link.aip.org/link/?JCPSA6/110/9865/1
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KEYWORDS and PACS

Keywords
PACS
  • 82.30.Nr
    Physical chemistry Specific chemical reactions; reaction mechanisms Association, addition, insertion, cluster formation, hydrogen bonding
  • 82.50.-m
    Physical chemistry Photochemistry and radiation chemistry
  • 82.30.Cf
    Physical chemistry Specific chemical reactions; reaction mechanisms Atom and radical reactions; chain reactions
  • 33.15.Mt
    Molecular properties and interactions with photons Properties of molecules and molecular ions Rotation, vibration, and vibration–rotation constants
  • 33.15.Pw
    Molecular properties and interactions with photons Properties of molecules and molecular ions Fine and hyperfine structure
  • YEAR: 1999

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (44)
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  1. P. S. Julienne and J. Vigué, Phys. Rev. A 44, 4464 (1991).
  2. O. Dulieu, P. S. Julienne, and J. Weiner, Phys. Rev. A 49, 607 (1994).
  3. A. Fioretti, J. H. Muller, P. Verkerk, M. Allegrini, E. Arimondo, and P. S. Julienne, Phys. Rev. A 55, R3999 (1997).
  4. H. Wang, P. L. Gould, and W. C. Stwalley, Phys. Rev. Lett. 80, 476 (1998).
  5. H. R. Thorsheim, J. Weiner, and P. S. Julienne, Phys. Rev. Lett. 58, 2420 (1987).
  6. P. D. Lett, K. Helmerson, W. D. Phillips, L. P. Ratliff, S. L. Rolston, and M. E. Wagshul, Phys. Rev. Lett. 71, 2200 (1993).
  7. R. A. Cline, J. D. Miller, and D. J. Heinzen, Phys. Rev. Lett. 71, 2204 (1993).
  8. A. Fioretti, D. Comparat, A. Crubellier, O. Dulieu, F. Masnou-Seeuws, and P. Pillet, Phys. Rev. Lett. 80, 4402 (1998).
  9. R. Kosloff, J. Phys. Chem. 92, 2087 (1988).
  10. R. Kosloff, in Dynamics of Molecules and Chemical Reactions, edited by R. E. Wyatt and J. Z. H. Zhang (Marcel Dekker, New York, 1996).
  11. E. Fattal, R. Baer, and R. Kosloff, Phys. Rev. E 53, 1217 (1996).
  12. L. D. Landau and E. M. Lifshitz, Quantum Mechanics: Non-Relativistic Theory (Pergamon, Oxford, 1965).
  13. T. F. O'Malley, L. Spruch and L. Rosenberg, J. Math. Phys. 2, 491 (1961).
  14. G. F. Gribakin and V. V. Flambaum, Phys. Rev. A 48, 546 (1993).
  15. A. Bayliss and E. Turkel, J. Comput. Phys. 101, 349 (1992).
  16. F. Gygi, Europhys. Lett. 19, 617 (1992).
  17. J. M. Pérez-Jordá, Phys. Rev. B 58, 1230 (1998).
  18. E. Tiesinga, C. J. Williams, and P. S. Julienne, Phys. Rev. A 57, 4257 (1998).
  19. I. Tuvi and Y. B. Band, J. Chem. Phys. 107, 9079 (1997).
  20. D. T. Colbert and W. H. Miller, J. Chem. Phys. 96, 1982 (1992);
    21. C. C. Martson and G. G. Ballint-Kurti, J. Chem Phys. 91, 3571 (1989).
  21. M. Monnerville and J. M. Robbe, J. Chem. Phys. 101, 7580 (1994).
  22. O. Dulieu and P. S. Julienne, J. Chem. Phys. 103, 60 (1995);
    23. O. Dulieu, R. Kosloff, F. Masnou-Seeuws, and G. Pichler, J. Chem. Phys. 107, 10633 (1997).
  23. R. Meyer, J. Chem. Phys. 52, 2053 (1970).
  24. S. Magnier, Ph. Millié, O. Dulieu, and F. Masnou-Seeuws, J. Chem. Phys. 98, 7113 (1993).
  25. W. Meyer (private communication);
    26. N. Spiess, Ph.D. thesis, Fachbereich Chemie, Universität Kaiserslautern, 1989
  26. M. Marinescu and A. Dalgarno, Phys. Rev. A 52, 311 (1995).
  27. L. D. Landau and E. M. Lifshitz Mechanics (Pergamon, Oxford, 1965).
  28. M. Hillery, R. F. O'Connell, M. O. Scully, and E. P. Wigner, Physics Reports (North-Holland, Amsterdam, 1984), 106(3), pp. 121–167.
  29. J. M. Blatt, J. Comput. Phys. 1, 382 (1967).
  30. H. Lefebvre-Brion and R. W. Field, Perturbations in the Spectra of Diatomic Molecules (Academic, New York, 1986).
  31. H. Schmidt-Mink, W. Müller, and W. Meyer, Chem. Phys. Lett. 121, 49 (1985).
  32. W. Preuss and G. Baumgartner, Z. Phys. A 320, 125 (1985).
  33. S. F. Rice, X. Xie, and R. W. Field, Chem. Phys. 104, 161 (1986).
  34. I. Schmidt, W. Meyer, B. Krüger, and F. Engelke, Chem. Phys. Lett. 143, 353 (1988).
  35. C. Effantin, O. Babaky, K. Hussein, J. D'Incan, and R. F. Barrow, J. Phys. B 18, 4077 (1985).
  36. H. Kato, M. Otani, and M. Baba, Chem. Phys. 89, 653 (1988).
  37. G. Jong, L. Li, T. J. Whang, W. C. Stwalley, J. A. Loxon, M. Li, and A. M. Lyyra, J. Mol. Spectrosc. 155, 115 (1992).
  38. J. Vergès and C. Amiot, J. Mol. Spectrosc. 126, 393 (1987).
  39. R. P. Benedict, D. L. Drummond, and L. A. Schlie, J. Chem. Phys. 66, 4600 (1977).
  40. M. Foucrault, Ph. Millié, and J. P. Daudey, J. Chem. Phys. 96, 1257 (1992).
  41. C. Amiot (private communication).
  42. H. Wang, P. L. Gould, and W. C. Stwalley, Phys. Rev. Lett. 80, 476 (1998).
  43. R. A. Cline, J. D. Miller, and D. J. Heinzen, Phys. Rev. Lett. 73, 632 (1994).
  44. M. R. Wall and D. Neuhauser, J. Chem. Phys. 102, 8011 (1995).

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