Theoretica chimica acta

, Volume 76, Issue 2, pp 125–135 | Cite as

Theoretical study of the borane and diborane positive ions

  • M. Sana
  • G. Leroy
  • Ch. Henriet


We describe the geometric, electronic and energetic (ΔHf) 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.

Key words

Boranes Diboranes Related positive ions Electronic structures Thermochemical properties Appearance potential 


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Copyright information

© Springer-Verlag 1989

Authors and Affiliations

  • M. Sana
    • 1
    • 3
  • G. Leroy
    • 1
  • Ch. Henriet
    • 2
  1. 1.Laboratoire de Chimie QuantiqueBâtiment LavoisierLouvain-la-NeuveBelgium
  2. 2.Cray Research FranceParisFrance
  3. 3.National Fund for Scientific ResearchBelgium

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