An ab initio study of the thermal decomposition of dichlorosilane

被引：25

作者：

Wittbrodt, JM

Schlegel, HB

机构：

[1] Department of Chemistry, Wayne State University, Detroit

来源：

CHEMICAL PHYSICS LETTERS | 1997年 / 265卷 / 3-5期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/S0009-2614(96)01461-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The reactants, products and transition states for the two lowest channels of the thermal decomposition of dichlorosilane were optimized at the MP2/6-311+G(2df,2p) and QCISD/6-311+G(2df,2p) levels of theory. Corrections to the energy were calculated at the QCISD(T)/6-311G(2df,2p) and MP2/6-311++G(3df,3pd) levels of theory and were used to estimated the QCISD(T)/6-311++G(3df,3pd) energies. The barrier for the SiH2Cl2-->SiHCl+HCl decomposition channel is found to be 1.9 kcal/mol lower than for SiH2Cl2-->SiCl2+H-2.

引用

页码：527 / 531

页数：5

共 12 条

[1] VALIDITY OF ADDITIVITY APPROXIMATIONS USED IN GAUSSIAN-2 THEORY [J].