Molecular orbital imaging of radical species
Project/Area Number |
18H01932
|
Research Category |
Grant-in-Aid for Scientific Research (B)
|
Allocation Type | Single-year Grants |
Section | 一般 |
Review Section |
Basic Section 32010:Fundamental physical chemistry-related
|
Research Institution | Tohoku University |
Principal Investigator |
Watanabe Noboru 東北大学, 多元物質科学研究所, 准教授 (90312660)
|
Project Period (FY) |
2018-04-01 – 2022-03-31
|
Project Status |
Completed (Fiscal Year 2021)
|
Budget Amount *help |
¥17,160,000 (Direct Cost: ¥13,200,000、Indirect Cost: ¥3,960,000)
Fiscal Year 2020: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000)
Fiscal Year 2019: ¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
Fiscal Year 2018: ¥8,320,000 (Direct Cost: ¥6,400,000、Indirect Cost: ¥1,920,000)
|
Keywords | 原子・分子物理 / 電子分光 / 化学物理 / 原子分子物理 / 物理化学 / 電子散乱分光 |
Outline of Final Research Achievements |
It is known that the reactivity and functionality of molecules are strongly governed by the shape of certain molecular orbitals, such as the highest occupied orbital. In this study, we have attempted to develop a method to visualize the molecular orbital shapes of unstable chemical species, which play important roles in chemical reactions and vibrationally excited molecules. We have demonstrated the feasibility of electron momentum spectroscopy experiments on chemical species formed by thermal dissociation, and also succeeded in capturing the distortion of molecular orbitals in response to vibrational excitation. This study has opened up the prospect of extending molecular orbital imaging research, which has been conducted mainly on stable ground states, to excited molecules.
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Academic Significance and Societal Importance of the Research Achievements |
種々の化学反応を牽引するラジカル等の不安定化学種を対象とした電子挙動に関する研究は、現在、量子化学計算の独壇場となっている。しかしながら、計算で得られる結果の正しさには疑問が残る。確かに安定分子に対しては高精度な理論予測が可能となってきたが、化学結合の開裂で生成した高活性化学種は一般に大きな内部エネルギーをもち、高い振動励起状態にあるので、核運動と電子運動との相関が無視できず安定分子の平衡核配置近傍とは状況が大きく異なっているためである。この課題に対し、本研究では不安定化学種の分子軌道形状を実験的に可視化するという、新たな研究の道をひらいた。
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Report
(4 results)
Research Products
(23 results)