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Molecular Schrödinger–Riccati calculations. Test for the hydrogen-ion molecule

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Abstract.

 The hydrogen-ion molecule has been used as a test system for the application of the Schrödinger–Riccati formulation to molecular calculations. Some of the points discussed are the characteristics (quasiconstancy of the local energies, size, number of points) of the sampling region to be chosen, the dependence on the starting function, the precision of the calculations, and the excellent behaviour of the predicted function (by comparison to an accurate function).

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Authors and Affiliations

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

    S. Fraga

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

    J. M. García de la Vega

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

    E. S. Fraga

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  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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Received: 1 May 2001 / Accepted: 25 July 2001 / Published online: 11 October 2001

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Fraga, S., García de la Vega, J. & Fraga, E. Molecular Schrödinger–Riccati calculations. Test for the hydrogen-ion molecule. Theor Chem Acc 106, 434–438 (2001). https://doi.org/10.1007/s002140100297

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  • DOI: https://doi.org/10.1007/s002140100297

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