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Theoretical study of the borane and diborane positive ions (1989)

Sana, M. ; Leroy, G. ; Henriet, Ch.

Springer

Theoretical chemistry accounts 76 (1989), S. 125-135

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ISSN: 1432-2234

Keywords: Boranes ; Diboranes ; Related positive ions ; Electronic structures ; Thermochemical properties ; Appearance potential

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF00532129

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