反应Si+HCl→SiCl+H的直接动力学研究

Direct Dynamics Studies for the Reaction Si+HCl→SiCl+H

利用从头算直接动力学方法 ,研究反应 Si+ HCl Si Cl+ H的动力学性质 .在 QCISD/6 -31 1 +G( d,p)和 CCSD( T) /aug-cc-pvtz(单点 )水平上 ,得到体系的势能面信息 ,进而利用变分过渡态理论计算了反应的速率常数及其与温度的关系 .计算结果与实验符合得很好 .

Ab initio direct dynamics method is employed to study the dynamics of the reaction Si+ HClSiCl+H. The potential energy surface(PES) information is obtained at the QCISD/ 6-311+G(d,p) and CCSD(T)/aug-cc-pvtz (single-point) levels. The rate constant as well as its temperature dependence is evaluated by using variational transition state theory. The calculated results are in good agreement with the available experimental values.