open access

https://hdl.handle.net/2115/59765

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

英語

2015-07-07

American Institute of Physics (AIP)

Journal of chemical physics

143(1)

14301

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.

学術雑誌論文

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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.

0021-9606

1089-7690