Analyses of trajectory on-the-fly based on the global reaction route map

Tsutsumi, Takuro; Harabuchi, Yu; Ono, Yuriko et al.

Physical chemistry chemical physics, 2018, 20(3), 1364-1372

Permalink : https://hdl.handle.net/2115/72346

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アクセス権	open access
URI	https://hdl.handle.net/2115/72346
タイトル	Analyses of trajectory on-the-fly based on the global reaction route map
著者	Tsutsumi, Takuro ; Harabuchi, Yu ; Ono, Yuriko ; Maeda, Satoshi ; Taketsugu, Tetsuya
著者名 Tsutsumi, Takuro
著者名 Harabuchi, Yu
著者名 Ono, Yuriko
e-Rad_Researcher 60584836 著者名 Maeda, Satoshi
e-Rad_Researcher 90280932 著者名 Taketsugu, Tetsuya
言語	英語
発行日	2018-01-21
出版者	Royal Society of Chemistry
収録物名	Physical chemistry chemical physics
巻(号)	20(3)
ページ	1364-1372
抄録	A methodology to analyze a trajectory on-the-fly (TOF) based on a global reaction route map consisting of intrinsic reaction coordinate (IRC) pathways is proposed. By using the distance functions in the configurational space, the location of each point on the trajectories is detected, providing a dynamical picture that the molecular system goes over several minima and transition states in the reaction path network. In its application to structural transformations of an Au-5 cluster, a variety of reaction routes are obtained, and the hopping from one IRC to another IRC (IRC-jump) is analyzed. The branching of trajectories over many minima on the potential energy surface via valley-ridge transition points is also discussed.
資源タイプ	学術雑誌論文
出版タイプ	Accepted Manuscript
PISSN	1463-9076
関連情報	PMID 29260170
関連情報 (isVersionOf)	出版社版DOI https://doi.org/10.1039/c7cp06528k