Calculation of Displacement Matrix Elements for Morse Oscillators

  • Zimei Rong
  • Dominique Cavagnat
  • Laure Lespade
Conference paper

DOI: 10.1007/3-540-44862-4_38

Part of the Lecture Notes in Computer Science book series (LNCS, volume 2658)
Cite this paper as:
Rong Z., Cavagnat D., Lespade L. (2003) Calculation of Displacement Matrix Elements for Morse Oscillators. In: Sloot P.M.A., Abramson D., Bogdanov A.V., Gorbachev Y.E., Dongarra J.J., Zomaya A.Y. (eds) Computational Science — ICCS 2003. ICCS 2003. Lecture Notes in Computer Science, vol 2658. Springer, Berlin, Heidelberg

Abstract

Displacement matrix elements of the Morse oscillators are widely used in physical and chemical computation. Many papers have been published about the analytical expressions of the displacement matrix elements. People still use an integration method rather than the analytical expressions to calculate the displacement matrix elements. Analytical expressions of the diagonal and off diagonal displacement matrix elements <v+m|qn|m> with intermediate variables are derived, where v, m and n are non-negative integers and n · 6. Calculation with these expressions is superior to that with numerical integration in precision, calculation speed and convenience.

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Copyright information

© Springer-Verlag Berlin Heidelberg 2003

Authors and Affiliations

  • Zimei Rong
    • 1
  • Dominique Cavagnat
    • 1
  • Laure Lespade
    • 1
  1. 1.Laboratoire de Physico-Chimie Moléculaire, UMR 5803 CNRSUniversité de Bordeaux ITalence CedexFrance

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