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Theoretica chimica acta

, Volume 71, Issue 6, pp 459–465 | Cite as

The rational fraction representation of diatomic potentials

  • J. N. Murrell
  • A. J. C. Varandas
  • J. Brandão
Article

Abstract

The representation of diatomic potential energy curves by rational fractions using low order polynomials in numerator and denominator is investigated. The rational fraction method, which is illustrated by examples, is shown to fail in providing a robust representation of diatomic potentials for wide application.

Key words

Potential energy curves Rational fractions 

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Copyright information

© Springer-Verlag 1987

Authors and Affiliations

  • J. N. Murrell
    • 1
  • A. J. C. Varandas
    • 2
  • J. Brandão
    • 2
  1. 1.School of Chemistry and Molecular SciencesUniversity of SussexBrightonUK
  2. 2.Departamento de QuímicaUniversidade de CoimbraCoimbra CodexPortugal

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