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Issue 3, 2018
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Analyses of trajectory on-the-fly based on the global reaction route map

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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 Au5 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.

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

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Publication details

The article was received on 23 Sep 2017, accepted on 07 Dec 2017 and first published on 08 Dec 2017


Article type: Paper
DOI: 10.1039/C7CP06528K
Citation: Phys. Chem. Chem. Phys., 2018,20, 1364-1372
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    Analyses of trajectory on-the-fly based on the global reaction route map

    T. Tsutsumi, Y. Harabuchi, Y. Ono, S. Maeda and T. Taketsugu, Phys. Chem. Chem. Phys., 2018, 20, 1364
    DOI: 10.1039/C7CP06528K

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