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Reactivity boundaries for chemical reactions associated with higher-index and multiple saddles

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タイトル: Reactivity boundaries for chemical reactions associated with higher-index and multiple saddles
著者: Nagahata, Yutaka 著作を一覧する
Teramoto, Hiroshi 著作を一覧する
Li, Chun-Biu 著作を一覧する
Kawai, Shinnosuke 著作を一覧する
Komatsuzaki, Tamiki 著作を一覧する
発行日: 2013年10月29日
出版者: American Physical Society
誌名: Physical review. E
巻: 88
号: 4
開始ページ: 042923-1
終了ページ: 042923-11
出版社 DOI: 10.1103/PhysRevE.88.042923
抄録: Reactivity boundaries that divide the origin and destination of trajectories are of crucial importance to reveal the mechanism of reactions, which was recently found to exist robustly even at high energies for index 1 saddles [Phys. Rev. Lett. 105, 048304 (2010)]. Here we revisit the concept of the reactivity boundary and propose a more general definition that can involve a single reaction associated with a bottleneck composed of higher-index saddles and/or several saddle points with different indices, where the normal form theory, based on expansion around a single stationary point, does not work. We numerically demonstrate the reactivity boundary by using a reduced model system of the H5+ cation where the proton exchange reaction takes place through a bottleneck composed of two index 2 saddle points and two index 1 saddle points. The cross section of the reactivity boundary in the reactant region of the phase space reveals which initial conditions are effective in making the reaction happen and thus sheds light on the reaction mechanism.
Rights: ©2013 American Physical Society
資料タイプ: article
出現コレクション:雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

提供者: 小松崎 民樹


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