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Trifurcation of the reaction pathway

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Please use this identifier to cite or link to this item:http://hdl.handle.net/2115/51383

Title: Trifurcation of the reaction pathway
Authors: Harabuchi, Yu Browse this author
Nakayama, Akira Browse this author →KAKEN DB
Taketsugu, Tetsuya Browse this author →KAKEN DB
Keywords: Bifurcation
Valley-ridge inflection
Intrinsic reaction coordinate
Issue Date: 15-Nov-2012
Publisher: Elsevier B.V.
Journal Title: Computational and Theoretical Chemistry
Volume: 1000
Start Page: 70
End Page: 74
Publisher DOI: 10.1016/j.comptc.2012.09.024
Abstract: A concept of trifurcation of a reaction pathway is introduced to analyze the case where a downhill path from the first-order saddle point accompanies three branches via the valley-ridge inflection region, leading to three different product minima on the potential energy surface. We provide a detailed analysis on the reaction path for an electron transfer reaction, HCHO- + CH3Cl → OH2C-CH3⋅⋅⋅Cl-, as an illustrative example of the trifurcating reaction path.
Type: article (author version)
URI: http://hdl.handle.net/2115/51383
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 武次 徹也

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