Ab initio molecular orbital calculations on some selected boron(I) hydrides

R. Daudel, C. Kozmutza, J. D. Goddard, I. G. Csizmadia

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Abstract

Ab initio LCAO-MO-SCF Hartree-Fock-Roothaan calculations have been carried out for a series of closed-shell boron hydrides (B3+, B+ BH, BH2-,BH2+, BH3 and BH4-). Koopmans' theorem vertical ionization potentials for the core and highest occupied molecular orbitals are presented. Proton and hydride affinities of some of these molecules have been calculated along with the energies of reaction between various pairs of these boron hydrides.

Original languageEnglish
Pages (from-to)363-369
Number of pages7
JournalJournal of Molecular Structure
Volume50
Issue number2
DOIs
Publication statusPublished - Dec 1978

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ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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