AN ABINITIO INVESTIGATION OF THE MOLECULAR-STRUCTURE AND VIBRATIONAL-SPECTRUM OF THE SILANOL HYDROGEN MOLECULAR-COMPLEX

The geometries and stabilization energies of various stationary points on the potential-energy surface for the weak van der Waals complex formed between H-2 and silanol (H3SiOH), chosen to mimic the silica free hydroxy group, are calculated at the Hartree-Fock level with the 3-21G and 6-31G** basis sets. Electron correlation effects have been taken into account at the Moller-Plesset second-order perturbation theory (MP2) level employing the 6-31G** basis set. Harmonic frequencies, needed for the characterization of the stationary points, and the infrared and Raman intensities are evaluated at the Hartree-Fock level. The preferred mode of interaction is where the H-2 molecule is directed towards the oxygen atom of the H3SiOH subunit.