Performance of First-Principles-Based Reaction Class Transition State Theory

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• 作者：Artur Ratkiewicz ; Lam K. Huynh ; Thanh N. Truong
• 刊名：Journal of Physical Chemistry B
• 出版年：2016
• 出版时间：March 3, 2016
• 年：2016
• 卷：120
• 期：8
• 页码：1871-1884
• 全文大小：770K
• ISSN：1520-5207

文摘

Performance of the Reaction Class Transition State Theory (RC-TST) for prediction of rates constants of elementary reactions is examined using data from its previous applications to a number of different reaction classes. The RC-TST theory is taking advantage of the common structure denominator of all reactions in a given family combined with structure activity relationships to provide a rigorous theoretical framework to obtain rate expression of any reaction within a reaction class in a simple and cost-effective manner. This opens the possibility for integrating this methodology with an automated mechanism generator for “on-the-fly” generation of accurate kinetic models of complex reacting systems.