Quantum chemical simulation of silicon tetrachloride hydrogenation

Abstract

The quantum chemical calculation of the activation parameters of the reduction of a SiCl4 molecule with molecular hydrogen, atomic hydrogen, and atomic chlorine was performed. The energy parameters were determined within the scope of the density functional theory (DFT) with the complete geometry optimization by the unrestricted UB3LYP/6-311+G(d) method. The calculated activation energies allow one to exclude the participation of molecular hydrogen in processes of dehalogenation of chlorosilanes.