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

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

Research output: Contribution to journalArticle

5 Citations (Scopus)

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 - 1978

Fingerprint

boron hydrides
Boranes
Orbital calculations
Boron
Molecular orbitals
Hydrides
hydrides
molecular orbitals
boron
Ionization potential
ionization potentials
self consistent fields
affinity
Protons
theorems
Molecules
protons
molecules
energy

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Materials Science (miscellaneous)
  • Atomic and Molecular Physics, and Optics

Cite this

Ab initio molecular orbital calculations on some selected boron(I) hydrides. / Daudel, R.; Kozmutza, C.; Goddard, J. D.; Csizmadia, I.

In: Journal of Molecular Structure, Vol. 50, No. 2, 1978, p. 363-369.

Research output: Contribution to journalArticle

Daudel, R. ; Kozmutza, C. ; Goddard, J. D. ; Csizmadia, I. / Ab initio molecular orbital calculations on some selected boron(I) hydrides. In: Journal of Molecular Structure. 1978 ; Vol. 50, No. 2. pp. 363-369.
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