摘要
基于多体展式方法所导出的SiH2(X1A1)分析势能函数,用准经典的MonteCarlo轨线法研究了Si(1Dg)+H2(0,0)和H(2Sg)+SiH(0,0)的原子与分子反应动力学过程.研究结果表明:Si(1Dg)与H2(0,0)的碰撞在低能时(小于209.20kJ/mol)生成稳定的络合物SiH2(X1A1),该反应是无阈能反应;而H(2Sg)与SiH(0,0)碰撞不能生成稳定的络合物,主要发生交换反应H(2Sg)+SiH(0,0)→Si(1Dg)+H2(0,0),该反应也是无阈能反应.
The atomic and molecular reaction dynamics for Si(1[KG-2]Dg) +H2(0,0) and H(2[KG-2]Sg) +SiH(0,0) have been studied on the potential energy function SiH2(X1[KG-2]A1), by Monte-Carlo quasi-classical trajectory approach.It is shown that the reaction Si(1[KG-2]Dg) +H2(0,0) has no threshold energy,and the principal product of this reaction is SiH2(X1[KG-2]A, .However,the reaction H(2[KG-2]Sg) +SiH(0,0) gives a great number of products of the interchange reaction of H(2[KG-2]Sg) +SiH(0,0) →Si(1[KG-2]Dg) +H2(0,0) ,and it has also no energy threshold.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2009年第12期8217-8223,共7页
Acta Physica Sinica
基金
国家自然科学基金(批准号:10576029)资助的课题~~
关键词
SiH2
势能函数
反应截面
轨线
SiH2 potential function reactive section trajectory