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

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Title: Analyses of trajectory on-the-fly based on the global reaction route map
Authors: Tsutsumi, Takuro Browse this author
Harabuchi, Yu Browse this author
Ono, Yuriko Browse this author
Maeda, Satoshi Browse this author →KAKEN DB
Taketsugu, Tetsuya Browse this author →KAKEN DB
Issue Date: 21-Jan-2018
Publisher: Royal Society of Chemistry
Journal Title: Physical chemistry chemical physics
Volume: 20
Issue: 3
Start Page: 1364
End Page: 1372
Publisher DOI: 10.1039/c7cp06528k
PMID: 29260170
Abstract: 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.
Type: article (author version)
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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