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Adiabatic molecular energy curves with correct united-atom and separated-atom limits

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Zeitschrift für Physik D Atoms, Molecules and Clusters

Abstract

The criteria necessary to obtain single-channel adiabatic molecular-energy curves with correct united-atom and separated-atom limits are examined. The simplest LCAO form of molecular orbital allows an explicit analytic demonstration of these criteria to be given. An adiabatic single-channel 1s σg molecular energy curve for (d d μ) based on two centre functions and satisfying the above limits reproduces the ground-state binding energy of large coupled-channel calculations within 0.7%.

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Authors and Affiliations

  1. Fakultät für Physik, Universität Freiburg, Freiburg, Germany

    J. M. Rost & J. S. Briggs

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  1. J. M. Rost
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  2. J. S. Briggs
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Rost, J.M., Briggs, J.S. Adiabatic molecular energy curves with correct united-atom and separated-atom limits. Z Phys D - Atoms, Molecules and Clusters 5, 339–343 (1987). https://doi.org/10.1007/BF01385464

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  • DOI: https://doi.org/10.1007/BF01385464

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