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Computational Science — ICCS 2003

Volume 2658 of the series Lecture Notes in Computer Science pp 350-356

Date:

Calculation of Displacement Matrix Elements for Morse Oscillators

  • Zimei RongAffiliated withLaboratoire de Physico-Chimie Moléculaire, UMR 5803 CNRS, Université de Bordeaux I
  • , Dominique CavagnatAffiliated withLaboratoire de Physico-Chimie Moléculaire, UMR 5803 CNRS, Université de Bordeaux I
  • , Laure LespadeAffiliated withLaboratoire de Physico-Chimie Moléculaire, UMR 5803 CNRS, Université de Bordeaux I

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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|q n |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.