Rationalizing the S(¹D) + H₂ ?#xa0;SH(X²¦°) + H reaction dynamics through a semi-classical capture model

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• 作者：P. Larregaray ; ^{p.larregaray@ism.u-bordeaux1.fr} ; L. Bonnet
• 关键词：Reaction dynamics ; Complex forming processes ; Semi-classical capture models ; WKB ; Reactive resonances
• 刊名：Computational and Theoretical Chemistry
• 出版年：2012
• 出版时间：15 June, 2012
• 年：2012
• 卷：990
• 期：Complete
• 页码：18-22
• 全文大小：496 K

文摘

The dynamics of the title process is investigated using a semi-classical capture model. Such a model leads to predictions in nice agreement with recent state-of-the-art exact quantum scattering calculations and experiments. The role of reactive resonances, which are thought to play a role at low collision energy, is highlighted. In line with Professor Rayez¡¯s carrier achievements, this work illustrates how simple models may help rationalizing the dynamics of elementary reactions.