Exact analytical expressions for diatomic rotational and centrifugal distortion constants for a Kratzer-Fues oscillator

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Abstract

The exact closed-form expression for the vibrational-rotational eigenvalues of the Kratzer-Fues oscillator served as the starting point for a derivation of exact analytical expressions for the rotational constant Bυ, and the set Dυ to Sυ of centrifugal distortion constants up to 11th-order. The derivations employed the MAPLE symbolic algebra coprocessor. The expressions for Bυ to Sυ were then employed in the calculation of a set of constants for a Kratzer-Fues potential with specified dissociation energy and equilibrium internuclear separation for a hypothetical diatomic molecule with a reduced mass of unity. The tabulated constants serve as a benchmark against which the reliability of various existing or future numerical methods for the determination of rotational and centrifugal distortion constants may be assessed. The near-dissociation behaviour of the calculated constants was also examined and is useful in predicting the behaviour of such constants for real electronic states having pure ionic long-range form.

Original languageEnglish
Pages (from-to)111-116
Number of pages6
JournalJournal of Molecular Spectroscopy
Volume235
Issue number1
DOIs
Publication statusPublished - Jan 2006

Keywords

  • Centrifugal distortion constants
  • Exact analytic solutions
  • Kratzer-Fues potential
  • Near-dissociation behavior
  • Vibrational-rotational eigenvalues

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