An ab initio investigation of the molecular structure and vibrational spectrum of the silanol–hydrogen molecular complex

Abstract

The geometries and stabilization energies of various stationary points on the potential-energy surface for the weak van der Waals complex formed between H₂ 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 Møller–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 H₂ molecule is directed towards the oxygen atom of the H₃SiOH subunit.