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Path search of proton transfer reactions subject to quantum statistics; Applications

Shiga, Motoyuki   ; Fujisaki, Hiroshi*

In this paper, I propose a first-principles computational approach to obtain chemical reactions of quantum many-body systems by the extension of Fukui's intrinsic reaction coordinate. For a chemical process from the reactant to the product, we search for a path that passes a barrier in which quantum mechanical free energy is minimum. This opens a way to a first-principles analysis of proton transfer reactions of complex hydrogen bonded systems that involve large amplitude thermal and quantum fluctuations.

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