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Ab initio chemical kinetics of Isobutene + SiH3 reaction

Lam K. Huynh 1, *
Uyen N-P. Tran 1
Loc T. Nguyen 1
Khoi M. Le 1
Tam V.-T. Mai 1
  1. Vietnam National University Ho Chi Minh City, Vietnam
Correspondence to: Lam K. Huynh, Vietnam National University Ho Chi Minh City, Vietnam. Email: hklam@hcmiu.edu.vn.
Volume & Issue: Vol. 28 No. 2 (2025) | Page No.: 3770-3778 | DOI: 10.32508/stdj.v28i2.4398
Published: 2025-06-21

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Copyright The Author(s) 2023. This article is published with open access by Vietnam National University, Ho Chi Minh city, Vietnam. This article is distributed under the terms of the Creative Commons Attribution License (CC-BY 4.0) which permits any use, distribution, and reproduction in any medium, provided the original author(s) and the source are credited. 

Abstract

The detailed kinetic mechanism between isobutene and SiH3 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: (i) addition of SiH3 to the double bond and (ii) H-abstraction by SiH3, leading to various products. The addition pathway forms two primary products, P3 and P4. The H-abstraction pathway results in two product channels, P1 + SiH4 and P2 + SiH4. Among these, the adduct P3 is identified as the most thermodynamically and kinetically favorable intermediate at T < 900 K. However, at T > 900 K, P1 and P4 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.

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