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The rational fraction representation of diatomic potentials

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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.

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Author notes

  1. A. J. C. Varandas

    Present address: Departamento de Química, Universidade de Coimbra, 3049, Coimbra Codex, Portugal

Authors and Affiliations

  1. School of Chemistry and Molecular Sciences, University of Sussex, BN1 9QJ, Brighton, UK

    J. N. Murrell

  2. Departamento de Química, Universidade de Coimbra, 3049, Coimbra Codex, Portugal

    J. Brandão

Authors
  1. J. N. Murrell
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  2. A. J. C. Varandas
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  3. J. Brandão
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Murrell, J.N., Varandas, A.J.C. & Brandão, J. The rational fraction representation of diatomic potentials. Theoret. Chim. Acta 71, 459–465 (1987). https://doi.org/10.1007/BF00530243

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  • DOI: https://doi.org/10.1007/BF00530243

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