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Theoretical study of the borane and diborane positive ions

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Summary

We describe the geometric, electronic and energetic (ΔH f) properties of B2H +6 and BH +3 . Comparisons with experimental measurements have also been made with borane, diborane, BH, BH+ and BH +2 . All the theoretical calculations have been performed with various basis sets: 6-31G, 6-31G⋆⋆ and 6-31+G⋆⋆ (2d,f). The geometry optimizations are done at the SCF (RHF or UHF), MP2 and MP4 levels.

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Authors and Affiliations

  1. Laboratoire de Chimie Quantique, Bâtiment Lavoisier, Plate Louis Pasteur, 1, Bte. 35, B-1348, Louvain-la-Neuve, Belgium

    M. Sana (Senior Research Associate) & G. Leroy

  2. Cray Research France, 7 rue de Tilsitt, F-75017, Paris, France

    Ch. Henriet

  3. National Fund for Scientific Research, Belgium

    M. Sana (Senior Research Associate)

Authors
  1. M. Sana
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  2. G. Leroy
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  3. Ch. Henriet
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Sana, M., Leroy, G. & Henriet, C. Theoretical study of the borane and diborane positive ions. Theoret. Chim. Acta 76, 125–135 (1989). https://doi.org/10.1007/BF00532129

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  • DOI: https://doi.org/10.1007/BF00532129

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