Regularity and Non-statistical Nature of Transition Dynamics and Chemical Reaction Dynamics Theory

转变动力学与化学反应动力学理论的规律性和非统计性

• 批准号: 12640498
• 负责人: KOMATSUZAKI Tamiki
• 金额: $ 2.37万
• 依托单位: Kobe University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 2000
• 资助国家: 日本
• 起止时间: 2000 至 2001
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-12640498/
• 关键词: Chemical Reaction and Chaos; Phase Space Transition State Theory; Non-recrossing phase space Dividing Surface; Chaotic and Regular Dynamics in Transition States; アルゴンクラスターの異性化反応; 正準変換摂動理論; 動的反応選択規則; 化学反応理論; 化学反応の規則性

We have analyzed local regularities in the regions of transition states of a 6-atom Lennard-Jones cluster to demonstrate how one can choose a non-recrossing reaction path in phase space along which the transmission coefficient for the classical reaction path is unity from threshold up to a moderately high energy, at which the transition state is chaotic, and how one can picture the nonlinear, full-phase-space character of dividing hypersurface by projecting it into spaces of only a few dimensions. These overcome one of the long-standing ambiguities in chemical reaction theories, recrossing problem, up to moderately high energies, and make transition state theory more generalized, applicable even in cases that apparent recrossings spoil the conventional theory.

我们分析了6原子Lennard-Jones团簇过渡态区域的局域规律性，从而展示了如何在相空间中选择经典反应路径的传输系数从阈值到中等高能的不交叉反应路径，在该相空间中过渡态是混沌的，以及如何通过将其投影到几维空间来描绘划分超曲面的非线性、全相空间特征。这些克服了化学反应理论中长期存在的含糊不清的问题，使过渡态理论更加普遍，即使在明显的反复破坏传统理论的情况下也是适用的。

项目成果

Tamiki Komatsuzaki: "Local Regularity and Non-recrossing Path in Transition States -A New Strategy in Chemical Reaction Theories"Journal of Molecular Structure(THEOCHEM). 506. 55-70 (2000)

Tamiki Komatsuzaki：“过渡态中的局部规律性和非重交叉路径 - 化学反应理论的新策略”分子结构杂志（THEOCHEM）。

Tamiki Komatsuzaki: "Eratuni : "Regularity in chaotic reaction paths. I. Ar_6" [J. Chem. Phys. 110, 9160 (1999)]"Journal of Chemical Physics. 116. 862 (2002)

Tamiki Komatsuzaki：“Eratuni：”混沌反应路径的规律性。

小松崎民樹: "化学反応の「揺らぐ」世界における力学的決定性-70年来の非再交差仮説の解決-"物性研究. 76・1(発表予定). 1-44 (2001)

小松崎民树：“化学反应“波动”世界中的机械决定论 - 70 年前的非重交假说的解决方案 -” 凝聚态物质研究 76・1（待出版）。

Tamiki Komatsuzaki: "Chemical Reaction Dynamics : Many-Body Chaos and Regularity Advances in Chemical Physics, Chapter 2"John Wiley & Sons Inc.. 74. (2002)

Tamiki Komatsuzaki：“化学反应动力学：化学物理学中的多体混沌和规律性进展，第二章”John Wiley

Tamiki Komatsuzaki: "Chemical Reaction Dynamics : Many-Body Chaos and Regularity' in Advances in Chemical Physics"John Wiley & Sons Inc.(発表予定). 74 (2002)

Tamiki Komatsuzaki：“化学反应动力学：化学物理学进展中的多体混沌和规律”John Wiley & Sons Inc.（即将发表）74（2002）。