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中国物理学会期刊

SiH2体系的分子反应动力学

CSTR: 32037.14.aps.58.8217

Theoretical study on molecular reaction dynamics of the SiH2 system

CSTR: 32037.14.aps.58.8217
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  • 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Monte Carlo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209.20 kJ/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(1Dg)+H2(0,0)and H(2Sg)+SiH(0,0) have been studied on the potential energy function SiH2(X1A1) by Monte-Carlo quasi-classical trajectory approach.It is shown that the reaction Si(1Dg)+H2(0,0)has no threshold energy,and the principal product of this reaction is SiH2(X1A1).However, the reaction H(2Sg)+SiH (0,0) gives a great number of products of the interchange reaction of H(2Sg)+SiH (0,0)→Si(1Dg)+H2(0,0),and it has also no energy threshold.

     

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