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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >On the Mechanism of Homogeneous Decomposition of the Chlorinated Silanes. Chain Reactions Propagated by Divalent Silicon Species
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On the Mechanism of Homogeneous Decomposition of the Chlorinated Silanes. Chain Reactions Propagated by Divalent Silicon Species

机译：氯化硅烷的均相分解机理二价硅物种传播的链反应

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摘要

A mechanism for the homogeneous gas-phase decomposition of SiHCl_3, SiH_2Cl_2, and SiH_3Cl in hydrogen is derived from the results of ab initio molecular-orbital studies. It consists of 39 reversible elementary reactions among 25 species, including pressure-dependent unimolecular decomposition of the chlorinated silanes and secondary chemistry due to reactions of SiH_2, SiHCl, and SiCl_2 with one another and with the chlorinated silanes. Rate parameters in the mechanism have been calculated based on results of ab initio studies using transition-state theory and unimolecular rate theories. This allows us to construct a reasonably complete mechanism that provides qualitative explanations for several features of dichlorosilane decomposition that have been presented in the literature, including observations on the presence and concentrations of SiCl_2, SiHCl, and Si atoms. Several chain reactions in which the chain carriers are divalent silicon species have been identified.
机译：从头算分子轨道研究的结果推导了氢中SiHCl_3，SiH_2Cl_2和SiH_3Cl均相气相分解的机理。它由25个物种之间的39个可逆基本反应组成，包括压力依赖性的氯化硅烷的单分子分解以及由于SiH_2，SiHCl和SiCl_2相互反应以及与氯化硅烷反应而引起的次级化学反应。该机制中的速率参数是根据使用过渡态理论和单分子速率理论进行的从头算研究的结果计算得出的。这使我们能够构建一个合理完整的机制，为文献中已提出的二氯硅烷分解的几个特征提供定性解释，包括对SiCl_2，SiHCl和Si原子的存在和浓度的观察。已经确定了几种链反应，其中链载体是二价硅。

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