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Floating spherical Gaussian orbital (FSGO) studies with a model potential: Application to two-valence-electron systems

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Abstract

A Gaussian based model potential is used within FSGO formalism to study a series of two-valence-electron diatomics (Li2, Na2, K2, LiH, NaH, KH, MgH+, CaH+, LiNa, LiK and NaK) and triatomic ions (H2Li+, H2Na+, Li2Na+, Na2Li+, Li +3 , Na +3 , Li2H+ and Na2H+). Results for calculated equilibrium geometries, force constants, and energy changes for certain chemical reactions are compared to the corresponding quantities from available all-electronab initio studies and experimental results. The predicted results are generally satisfactory.

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Author notes

  1. Naba K. Ray

    Present address: Department of Chemistry, University of Delhi, Delhi-7, India

Authors and Affiliations

  1. Department of Chemistry, The University of North Carolina at Chapel Hill, 27514, Chapel Hill, North Carolina, USA

    Naba K. Ray &  Jurgen Switalski

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  1. Naba K. Ray
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  2. Jurgen Switalski
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Aided by grants to the University of North Carolina from the National Institute of Health and the National Science Foundation.

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Ray, N.K., Switalski, J. Floating spherical Gaussian orbital (FSGO) studies with a model potential: Application to two-valence-electron systems. Theoret. Chim. Acta 41, 329–333 (1976). https://doi.org/10.1007/BF01178001

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  • DOI: https://doi.org/10.1007/BF01178001

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