Calculation of displacement matrix elements for Morse oscillators

  • Authors:

  • Zimei Rong;Dominique Cavagnat;Laure Lespade

  • Affiliations:

  • Laboratoire de Physico-Chimie Moléculaire, UMR CNRS, Université de Bordeaux I, Talence Cedex, France;Laboratoire de Physico-Chimie Moléculaire, UMR CNRS, Université de Bordeaux I, Talence Cedex, France;Laboratoire de Physico-Chimie Moléculaire, UMR CNRS, Université de Bordeaux I, Talence Cedex, France

  • Venue:
  • ICCS'03 Proceedings of the 2003 international conference on Computational science: PartII
  • Year:
  • 2003

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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.