Robust Existence of a Reaction Boundary to Separate the Fate of a Chemical Reaction

• Kawai, Shinnosuke

• Komatsuzaki, Tamiki

Abstract

Nonlinear dynamics around a rank-one saddle is investigated in a high energy regime above the reaction threshold. The transition state (TS) is considered as a surface of a "point of no return" through which all reactive trajectories pass only once in the process of climbing over the saddle before being captured in the product state. A no-return TS ceases to exist above a certain high energy regime. However, even at high energies where the no-return TS can no longer exist, it is shown that "an impenetrable barrier" in the phase space robustly persists, which acts as a boundary between reactive and nonreactive trajectories. This implies that we can yet predict the fate of reactions even when the no-return TS may not exist. As an example, we show the analysis of dynamical systems theory for a hydrogen atom in crossed electric and magnetic fields.

Journal

• Physical Review Letters

  Physical Review Letters 105 (4), 048304-, 2010-07-23

  American Physical Society

Details

• CRID: 1050845763936049024
• NII Article ID: 120002277520
• HANDLE: 2115/43651
• ISSN: 00319007
• Text Lang: en
• Article Type: journal article
• Data Source:
  • IRDB
  • CiNii Articles