The reaction mechanism of SiCl4 with H2 has been studied theoretically using Gaussian 98 program at B3LYP/6-311G^＊ level. Three different reaction paths （a, b, c） in the gas phase were obtained. The geometries, vib...The reaction mechanism of SiCl4 with H2 has been studied theoretically using Gaussian 98 program at B3LYP/6-311G^＊ level. Three different reaction paths （a, b, c） in the gas phase were obtained. The geometries, vibrational frequencies and energies of every stagnation point in the reaction channel were calculated and the mechanisms have been confirmed. The results show that path a has an activation energy of 79.12 kcal/mol, which was considered as the main reaction path. Comparably, paths b and c have the energy barriers of 125.07 and 136.25 kcal/mol, respectively. The reaction rate constant was calculated by TST method over a wide temperature range of 900～1600 K, which further confirmed that path a was the main reaction channel展开更多
基金This work was supported by the Foundation of Education Committee of Liaoning Province (No.990321076)
文摘The reaction mechanism of SiCl4 with H2 has been studied theoretically using Gaussian 98 program at B3LYP/6-311G^＊ level. Three different reaction paths （a, b, c） in the gas phase were obtained. The geometries, vibrational frequencies and energies of every stagnation point in the reaction channel were calculated and the mechanisms have been confirmed. The results show that path a has an activation energy of 79.12 kcal/mol, which was considered as the main reaction path. Comparably, paths b and c have the energy barriers of 125.07 and 136.25 kcal/mol, respectively. The reaction rate constant was calculated by TST method over a wide temperature range of 900～1600 K, which further confirmed that path a was the main reaction channel
