The Properties of Some Simple Covalent Hydrides: An Ab Initio Molecular Orbital Study

  • Maganthran G Govender
  • Thamendrin Govender
  • John H Rostance
  • Shaun M Rootman
  • Anthony T Ford
Keywords: Ab initio, Hydrides, Structures, Energetics, Vibrational spectra


Some properties of the monomeric binary hydrides of the elements of the first two rows of the periodic table have been determined using ab initio molecular orbital theory. The properties in question are the energetic, structural, electronic, topological and vibrational characteristics. In general, a gradual convergence towards the experimental values of these properties with systematic extension of the basis set has been observed. Thewell-known periodic trends in most of the properties have been confirmed. This study serves as a calibration set of data for an exhaustive search for the properties of the dimers of the hydrides, and for all the 1:1 binary complexes formed from among them, to be presented in forthcoming publications.
Key words: Ab initio, Hydrides, Structures, Energetics, Vibrational spectra
South African Journal of Chemistry Vol.58 2005: 16-24

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eISSN: 0379-4350