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Analyses of bifurcation of reaction pathways on a global reaction route map: A case study of gold cluster Au-5

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Title: Analyses of bifurcation of reaction pathways on a global reaction route map: A case study of gold cluster Au-5
Authors: Harabuchi, Yu Browse this author
Ono, Yuriko Browse this author
Maeda, Satoshi Browse this author
Taketsugu, Tetsuya Browse this author →KAKEN DB
Issue Date: 7-Jul-2015
Publisher: American Institute of Physics (AIP)
Journal Title: Journal of chemical physics
Volume: 143
Issue: 1
Start Page: 14301
Publisher DOI: 10.1063/1.4923163
PMID: 26156477
Abstract: A global reaction route map is generated for Au-5 by the anharmonic downward distortion following method in which 5 minima and 14 transition states (TSs) are located. Through vibrational analyses in the 3N - 7 (N = 5) dimensional space orthogonal to the intrinsic reaction coordinate (IRC), along all the IRCs, four IRCs are found to have valley-ridge transition (VRT) points on the way where a potential curvature changes its sign from positive to negative in a direction orthogonal to the IRC. The detailed mechanisms of bifurcations related to the VRTs are discussed by surveying a landscape of the global reaction route map, and the connectivity of VRT points and minima is clarified. Branching of the products through bifurcations is confirmed by ab initio molecular dynamics simulations starting from the TSs. A new feature of the reaction pathways, unification, is found and discussed. (C) 2015 AIP Publishing LLC.
Rights: Copyright 2015 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in J. Chem. Phys. 143, 014301 (2015) and may be found at http://dx.doi.org/10.1063/1.4923163.
Type: article
URI: http://hdl.handle.net/2115/59765
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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