Emergence and Control of Molecular Functions using Nonadiabatic Phenomena

利用非绝热现象的分子功能的出现和控制

• 批准号: 19350013
• 负责人: NANBU Shinkoh
• 金额: $ 12.15万
• 依托单位: Kyushu University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (B)
• 财政年份: 2007
• 资助国家: 日本
• 起止时间: 2007 至 2009
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-19350013/
• 关键词: 励起分子素過程; 非断熱現象; 非断熱遷移; 大気科学; 地球科学; 水素吸蔵; 量子ダイナミクス; 半古典動力学; 電荷移動反応; 化学反応動力学; 電子励起状態; レーザー光による反応制御; 凍結ガウス関数発展法; 線形応答理論

Quantum phenomena often provide us the key function in various field ; the non-adiabatic phenomena would most remarkably show the uniqueness on the molecular functions. In the present work, we have started to clarify this phenomenon in bio-system, and the new reaction mechanism has been proposed with using generic basic theory based on the Zhu-Nakamura theory. On the other hand, we have also tried to get emerging molecular functional and reaction control with the use of this quantum phenomenon. Finally, we have succeeded in experimental demonstration. At the end of this work, the international conference has been organized in Institute for Molecular Science to sum up our work. The purpose of the conference is especially for cutting-edge researchers working on molecular dynamics to come together and discuss the most recent results, approaches, and tendencies in the area of the treating and control of the quantum effects in chemical physics. To enable this to take place, 4 topics have been organized ;1. Basic Theory and Concepts of Chemical Dynamics2. Semiclassical Theory of Chemical Reactions and Non-adiabatic Processes3. Quantum Effects in Condensed Phases4. Molecular Design and Control of Molecular Functions66 participants have joined in this conference and 30 papers were reported within 3 days.

量子现象常常为我们在各个领域提供关键功能；非绝热现象最能显着地表现出分子功能的独特性。在目前的工作中，我们已经开始阐明生物系统中的这一现象，并利用基于朱-中村理论的通用基础理论提出了新的反应机制。另一方面，我们也尝试利用这种量子现象来实现新兴的分子功能和反应控制。最终我们实验论证成功。这项工作结束后，分子科学研究所召开了国际会议来总结我们的工作。会议的目的特别是让从事分子动力学研究的前沿研究人员聚集在一起，讨论化学物理量子效应处理和控制领域的最新结果、方法和趋势。为了实现这一目标，组织了 4 个主题；1．化学动力学的基本理论和概念2．化学反应和非绝热过程的半经典理论3。凝聚相中的量子效应4。分子设计与分子功能控制本次会议共有66人参加，三天内报告论文30篇。

项目成果

Unusually High Aromaticity and Diatropicity of Bond-Alternate Benzene

• DOI: 10.1021/jp909141t
• 发表时间: 2010-01-21
• 期刊: JOURNAL OF PHYSICAL CHEMISTRY A
• 影响因子: 2.9
• 作者: Aihara, Jun-ichi;Ishida, Toshimasa
• 通讯作者: Ishida, Toshimasa

一酸化二窒素同位体の光分解と同位体効果

一氧化二氮同位素的光解作用和同位素效应

• 发表时间: 2009
• 作者: Y.Inagaki;N.Minakawa;A.Matsuda;南部伸孝
• 通讯作者: 南部伸孝

Ab initio non-adiabatic dynamics for a biomolecule

生物分子从头算非绝热动力学

• 发表时间: 2008
• 作者: 石田俊正;Wilfredo C. Chung;南部伸孝;中村宏樹
• 通讯作者: 中村宏樹

Structural and Relaxation Effects in Proton Wire Energetics : Model Studies of the Green Fluorescent Protein Photocycle

质子线能量学中的结构和弛豫效应：绿色荧光蛋白光循环的模型研究

• 发表时间: 2010
• 期刊: Aust.J.Chem.
• 作者: Q.Sun;S.Wang;H.Zhang;Z.Li;C.Pifisterer;S.Fischer;S.Nanbu;S.C.Smith
• 通讯作者: S.C.Smith

A new proposal of hydrogen encapsulation with an aggressive use of non-adiabatic phenomena

积极利用非绝热现象的氢封装新提议

• 发表时间: 2008
• 作者: Shinkoh Nanbu;Hong ZHANG;Toshimasa Ishida;Sean C.Smith;Hiroki NAKAMURA
• 通讯作者: Hiroki NAKAMURA