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

HANDLE Open Access

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.

Journal

Details

  • CRID
    1050845763949345408
  • NII Article ID
    120005649131
  • ISSN
    10897690
    00219606
  • HANDLE
    2115/59765
  • Text Lang
    en
  • Article Type
    journal article
  • Data Source
    • IRDB
    • CiNii Articles

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