The Variational Structure of Gradient Extremals

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• 作者：Josep Maria Bofill ; Wolfgang Quapp ; Marc Caballero
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2012
• 出版时间：March 13, 2012
• 年：2012
• 卷：8
• 期：3
• 页码：927-935
• 全文大小：507K
• 年卷期：v.8,no.3(March 13, 2012)
• ISSN：1549-9626

文摘

The gradient extremals can be taken as a representation of reaction paths. We prove that this type of curve possesses a variational nature. We report the conditions such that these curves have the character of a minimal curve. Finally we discuss the relations between the points of these curves being turning points with respect to other special points of the potential energy surface, like the valley-ridge inflection points.