Reactivity boundaries to separate the fate of a chemical reaction associated with an index-two saddle

Nagahata, Yutaka; Teramoto, Hiroshi; Li, Chun-Biu; Kawai, Shinnosuke; Komatsuzaki, Tamiki

doi:10.1103/PhysRevE.87.062817


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Reactivity boundaries to separate the fate of a chemical reaction associated with an index-two saddle

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Please use this identifier to cite or link to this item:http://hdl.handle.net/2115/57420

Title:	Reactivity boundaries to separate the fate of a chemical reaction associated with an index-two saddle
Authors:	Nagahata, Yutaka Browse this author
	Teramoto, Hiroshi Browse this author
	Li, Chun-Biu Browse this author
	Kawai, Shinnosuke Browse this author
	Komatsuzaki, Tamiki Browse this author
Issue Date:	25-Jun-2013
Publisher:	American Physical Society
Journal Title:	Physical Review E
Volume:	87
Issue:	6
Start Page:	062817
Publisher DOI:	10.1103/PhysRevE.87.062817
PMID:	23848739
Abstract:	Reactivity boundaries that divide the destination and the origin of trajectories are of crucial importance to reveal the mechanism of reactions. We investigate whether such reactivity boundaries can be extracted for higher index saddles in terms of a nonlinear canonical transformation successful for index-one saddles by using a model system with an index-two saddle. It is found that the true reactivity boundaries do not coincide with those extracted by the transformation taking into account a nonlinearity in the region of the saddle even for small perturbations, and the discrepancy is more pronounced for the less repulsive direction of the index-two saddle system. The present result indicates an importance of the global properties of the phase space to identify the reactivity boundaries, relevant to the question of what reactant and product are in phase space, for saddles with index more than one.
Type:	article
URI:	http://hdl.handle.net/2115/57420
Appears in Collections:	生命科学院・先端生命科学研究院 (Graduate School of Life Science / Faculty of Advanced Life Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 永幡裕

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