Time-efficient numerical simulation of diatomic molecular spectra

  • Robert Beuc
  • Mladen Movre
  • Berislav HorvatićEmail author
Regular Article


We present a quantum-mechanical procedure for calculating the photoabsorption spectra of diatomic molecules, entirely based on the Fourier grid Hamiltonian method for obtaining energies and the corresponding wave functions. Discrete and continuous spectrum contributions, which are the result of transitions between bound, free, and quasibound states of diatomic molecules were treated on the same footing. Using the classical Franck-Condon principle and the stationary-phase approximation, we also developed a “semiquantum” simulation method of the spectrum which allows an extremely time-efficient numerical algorithm, reducing the computer time by up to four orders of magnitude. The proposed method was tested on the absorption spectra of potassium molecules.


Molecular Physics and Chemical Physics 


  1. 1.
    H.-K. Chung, K. Kirby, J.F. Babb, Phys. Rev. A 60, 2002 (1999)ADSCrossRefGoogle Scholar
  2. 2.
    H.-K. Chung, K. Kirby, J.F. Babb, Phys. Rev. A 63, 032516 (2001)ADSCrossRefGoogle Scholar
  3. 3.
    L.K. Lam, A. Gallagher, M.M. Hessel, J. Chem. Phys. 66, 3550 (1977)ADSCrossRefGoogle Scholar
  4. 4.
    R.J. Le Roy, R.G. Macdonald, G. Burns, J. Chem. Phys. 65, 1485 (1976)ADSCrossRefGoogle Scholar
  5. 5.
    F. Talbi, M. Bouledroua, K. Alioua, Eur. Phys. J. D 50, 141 (2008)ADSCrossRefGoogle Scholar
  6. 6.
    P.S. Erdman, C.W. Larson, M. Fajardo, K.M. Sando, W.C. Stwalley, J. Quant. Spectrosc. Radiat. Trans. 88, 447 (2004)ADSCrossRefGoogle Scholar
  7. 7.
    R. Beuc, M. Movre, V. Horvatic, C. Vadla, O. Dulieu, M. Aymar, Phys. Rev. A 75, 032512 (2007)ADSCrossRefGoogle Scholar
  8. 8.
    D.T. Colbert, W.H. Miller, J. Chem. Phys. 96, 1982 (1992)ADSCrossRefGoogle Scholar
  9. 9.
    K. Willner, O. Dulieu, F. Masnou-Seeuws, J. Chem. Phys. 120, 548 (2004)ADSCrossRefGoogle Scholar
  10. 10.
    R. Beuc, B. Horvatić, M. Movre, J. Phys. B 43, 215210 (2010)ADSCrossRefGoogle Scholar
  11. 11.
    C. Vadla, R. Beuc, V. Horvatic, M. Movre, A. Quentmeier, K. Niemax, Eur. Phys. J. D 37, 37 (2006)ADSCrossRefGoogle Scholar
  12. 12.
    L. Yan, W. Meyer, unpublished resultsGoogle Scholar
  13. 13.
    C. Amiot, J. Mol. Spectrosc. 147, 370 (1991)ADSCrossRefGoogle Scholar
  14. 14.
    C. Amiot, J. Vergès, C.E. Fellows, J. Chem. Phys. 103, 3350 (1995)ADSCrossRefGoogle Scholar
  15. 15.
    M.R. Manaa, A.J. Ross, F. Martin, P. Crozet, A.M. Lyyra, L. Li, C. Amiot, T. Bergeman, J. Chem. Phys. 117, 11208 (2002)ADSCrossRefGoogle Scholar
  16. 16.
    J. Heinze, U. Schühle, F. Engelke, C.D. Caldwell, J. Chem. Phys. 87, 45 (1987)ADSCrossRefGoogle Scholar

Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  1. 1.Institute of PhysicsZagrebCroatia

Personalised recommendations