Theoretical Study of the Ti–Cl Bond Cleavage Reaction in TiCl4

• Main Authors: Nurkowski, Daniel, Jasper, Ahren W., Akroyd, Jethro, Kraft, Markus
• 其他作者: School of Chemical and Biomedical Engineering
• 格式: Article
• 語言: English
• 出版: 2017
• 主題: Rate constant; TiCl4
• 在線閱讀: https://hdl.handle.net/10356/86516; http://hdl.handle.net/10220/44056
• 機構: Nanyang Technological University

In this work the kinetics of the TiCl4 ⇌ TiCl3 + Cl reaction is studied theoretically. A variable-reaction coordinate transition-state theory (VRC-TST) is used to calculate the high-pressure limit rate coefficients. The interaction energy surface for the VRC-TST step is sampled directly at the caspt...