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Molecular Schrödinger–Riccati Calculations: The Potential Energy Curve of the Hydrogen Molecule

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Abstract

The Schrödinger–Riccati equation has been used in the study of the potential energy curve of the Hydrogen molecule. The minimum is obtained at the equilibrium bond distance. The predicted total energy at that point is −1.1727 hartree, with a relative error (in absolute value) of 0.15% with respect to the exact energy of −1.1745 hartree.

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Authors and Affiliations

  1. Department of Chemistry, University of Alberta, Edmonton, Alberta, T6G 2G2, Canada

    S. Fraga & J. M. García de la Vega

  2. Departamento de Química Física Aplicada, Universidad Autónoma de Madrid, Madrid, 28049, Spain

    S. Fraga & J. M. García de la Vega

  3. Department of Chemical Engineering, University College London, Torrington Place, London, WC1E 7JE, UK

    E. S. Fraga

Authors
  1. S. Fraga
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  2. J. M. García de la Vega
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  3. E. S. Fraga
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Correspondence to J. M. García de la Vega.

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Fraga, S., de la Vega, J.M.G. & Fraga, E.S. Molecular Schrödinger–Riccati Calculations: The Potential Energy Curve of the Hydrogen Molecule. J Math Chem 38, 565–573 (2005). https://doi.org/10.1007/s10910-005-6906-2

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  • DOI: https://doi.org/10.1007/s10910-005-6906-2

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