Understanding chemical reactions within a generalized Hamilton–Jacobi framework

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• 作者：A.S. Sanz ; X. Gim&#xe9 ; nez ; J.M. Bofill ; S. Miret-Art&#xe9 ; s
• 刊名：Chemical Physics Letters
• 出版年：2009
• 出版时间：17 August 2009
• 年：2009
• 卷：478
• 期：1-3
• 页码：89-96
• 全文大小：917 K

文摘

Reaction paths and classical and quantum trajectories are studied within a generalized Hamilton–Jacobi framework, which allows to put on equal footing topology and dynamics in chemical reactivity problems. In doing so, we show how high-dimensional problems could be dealt with by means of Carathéodory plots or how trajectory-based quantum–classical analyses reveal unexpected discrepancies. As a working model, we consider the reaction dynamics associated with a Müller–Brown potential energy surface, where we focus on the relationship between reaction paths and trajectories as well as on reaction probability calculations from classical and quantum trajectories.