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Robust Existence of a Reaction Boundary to Separate the Fate of a Chemical Reaction
| Title: | Robust Existence of a Reaction Boundary to Separate the Fate of a Chemical Reaction |
| Authors: | Kawai, Shinnosuke Browse this author | | Komatsuzaki, Tamiki Browse this author |
| Issue Date: | 23-Jul-2010 |
| Publisher: | American Physical Society |
| Journal Title: | Physical Review Letters |
| Volume: | 105 |
| Issue: | 4 |
| Start Page: | 048304 |
| Publisher DOI: | 10.1103/PhysRevLett.105.048304 |
| PMID: | 20867892 |
| 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. |
| Rights: | © 2010 The American Physical Society |
| Type: | article |
| URI: | http://hdl.handle.net/2115/43651 |
| Appears in Collections: | 電子科学研究所 (Research Institute for Electronic Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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Submitter: 河合 信之輔
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