Theoretical studies of clustering reactions. Sequential reactions of SiH+3 with silane
Theoretical studies of clustering reactions. Sequential reactions of SiH+3 with silane
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成簇反应的理论研究。
DOI：
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发表时间：
1990
期刊：
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通讯作者：
K. Raghavachari
中科院分区：
文献类型：
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作者：
K. Raghavachari
通过精确的量子化学方法，采用极化基组，包括零点修正和电子关联效应，研究了SiH+3与SiH4的有序簇合反应机理.详细的反应途径，包括必要的过渡结构进行了研究，以了解反应中间体和产物的结构和稳定性。根据Mandich，Reents和Kolenbrander的实验观察，反应导致Si2H+5和Si3H+7的形成，而没有显著的总势垒。此外，通过桥接氢原子结合的双分子连接络合物（Si2H+7、Si3H+9和Si4H+11）作为反应中间体参与，并且也被Mandich等人观察到作为碰撞稳定的产物。不寻常的氢桥络合物在生长序列的终止中起着关键作用。生长反应序列中的第一个瓶颈是由于...
The mechanisms for the sequential clustering reactions of SiH+3 with SiH4 have been studied by means of accurate quantum chemical techniques using polarized basis sets and including zero‐point corrections and the effects of electron correlation. Detailed reaction pathways including the necessary transition structures have been investigated to understand the structures and stabilities of the reaction intermediates and products. In accordance with the experimental observations of Mandich, Reents, and Kolenbrander, the reactions lead to the formation of Si2H+5 and Si3H+7 without significant overall barriers. In addition, bimolecular attachment complexes (Si2H+7,Si3H+9 and Si4H+11) bound by bridging hydrogen atoms are involved as reaction intermediates and have also been observed by Mandich et al. as collisionally stabilized products. Unusual hydrogen bridged complexes play a key role in the termination of the growth sequence. The first bottleneck in the sequence of growth reactions is due to the formation of...