https://stdj.scienceandtechnology.com.vn/index.php/stdj/issue/feed VNUHCM Journal of Science and Technology Development 2025-05-14T22:16:34+07:00 Phan Bach Thang pbthang@inomar.edu.vn Open Journal Systems https://stdj.scienceandtechnology.com.vn/index.php/stdj/article/view/4398 Ab initio chemical kinetics of Isobutene + SiH3 reaction 2025-05-14T22:16:34+07:00 Lam Kim Huynh hklam@hcmiu.edu.vn Uyen Tran tnpu18072003@gmail.com Loc T. Nguyen nguyenloc32002@gmail.com Khoi M. Le khoile.ceiu@gmail.com Tam Mai thanhtam010388@gmail.com <p>The detailed kinetic mechanism between isobutene and SiH<sub>3</sub> radicals was investigated theoretically using the composite electronic structure method CBS-QB3 in conjugated with the Rice-Ramsperger-Kassel-Marcus-based master equation (RRKM-ME) rate modeling. The study reveals that the title reaction proceeds through two primary pathways: (<em>i</em>) addition of SiH<sub>3 </sub>to the double bond and (<em>ii</em>) H-abstraction by SiH<sub>3</sub>, leading to various products. The addition pathway forms two primary products, <strong>P3</strong> and <strong>P4</strong>. The H-abstraction pathway results in two product channels, <strong>P1</strong> + SiH<sub>4</sub> and <strong>P2</strong> + SiH<sub>4</sub>. Among these, the adduct <strong>P3</strong> is identified as the most thermodynamically and kinetically favorable intermediate at <em>T</em> &lt; 900 K. However, at <em>T</em> &gt; 900 K, <strong>P1</strong> and <strong>P4</strong> gain prominence. The calculated geometrical parameters, thermodynamic properties, and kinetic data align with existing/related literature for selected species. These findings provide further mechanistic insights as well as reliable information for detailed kinetic modeling of silicon chemical vapor deposition (CVD) processes, which are of significant technological importance.</p> 2025-05-14T22:16:33+07:00 ##submission.copyrightStatement##