Abstract: The pathway of dehydrogenation reaction of silanol SiH₃OHis investigated by ab initio Mo calculations using RHF/-31Gbasis set. The geometries of reactant, transition states and products are optimized on the singlet potential energy surface of the ground state. The activation energies, reaction heats, statistical Afactor and activation entropies are calculated. The vibrational analysis of the reactant and the transition states is made. The reaction crgodography along the intrinsic reaction coordinate (IRC) are performed to examine the reaction mechanism.

Key words: Silanol, Intrinsic reaction coordinate, Ab initio, Dehydrogenation