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Molecular orbital imaging of radical species

Research Project

Project/Area Number 18H01932
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Review Section Basic Section 32010:Fundamental physical chemistry-related
Research InstitutionTohoku 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.

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。

Report

(4 results)
  • 2021 Final Research Report ( PDF )
  • 2020 Annual Research Report
  • 2019 Annual Research Report
  • 2018 Annual Research Report
  • Research Products

    (23 results)

All 2020 2019 2018

All Journal Article (9 results) (of which Peer Reviewed: 9 results,  Open Access: 2 results) Presentation (14 results) (of which Int'l Joint Research: 8 results,  Invited: 4 results)

  • [Journal Article] Temperature-Dependent Electron Momentum Spectroscopy on the Molecular Orbitals of Dimethyl Ether2020

    • Author(s)
      Noboru Watanabe, Keita Takahashi, Kimihiro Sato, and Masahiko Takahashi
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 124 Issue: 49 Pages: 10258-10265

    • DOI

      10.1021/acs.jpca.0c08799

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Relation between the spatial shape of excited molecular orbital and molecular-frame electron scattering cross section2020

    • Author(s)
      Noboru Watanabe, So Yamada, and Masahiko Takahashi
    • Journal Title

      Journal of Physics: Conference Series

      Volume: 1412 Issue: 14 Pages: 142017-142017

    • DOI

      10.1088/1742-6596/1412/14/142017

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Generalized oscillator strengths of low-lying electronic excitations in acetylene2020

    • Author(s)
      Watanabe Noboru、Takahashi Masahiko
    • Journal Title

      Journal of Physics B: Atomic, Molecular and Optical Physics

      Volume: 53 Issue: 7 Pages: 075202-075202

    • DOI

      10.1088/1361-6455/ab6cc5

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Forward-backward asymmetry in electron impact ionization of CO2020

    • Author(s)
      Watanabe Noboru、Takahashi Masahiko
    • Journal Title

      The Journal of Chemical Physics

      Volume: 152 Issue: 16

    • DOI

      10.1063/5.0006256

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Revisiting electron-correlation effects on valence shake-up satellites of neon2019

    • Author(s)
      Watanabe Noboru、Takahashi Masahiko
    • Journal Title

      Physical Review A

      Volume: 100 Issue: 3

    • DOI

      10.1103/physreva.100.032710

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Vibrational effects on electron-impact valence excitations of SF62019

    • Author(s)
      Watanabe Noboru、Hirayama Tsukasa、Takahashi Masahiko
    • Journal Title

      Physical Review A

      Volume: 99 Issue: 6

    • DOI

      10.1103/physreva.99.062708

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Electron momentum spectroscopy study on the valence electronic structure of methyl formate2019

    • Author(s)
      Watanabe Noboru、Sato Kimihiro、Takahashi Masahiko
    • Journal Title

      The Journal of Chemical Physics

      Volume: 150 Issue: 19

    • DOI

      10.1063/1.5097201

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] (e,e+ion) study on electron-induced dissociative ionization of O22019

    • Author(s)
      Watanabe Noboru、Yamada So、Takahashi Masahiko
    • Journal Title

      Physical Review A

      Volume: 99 Issue: 2

    • DOI

      10.1103/physreva.99.022704

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 解離イオン同時計測電子エネルギー損失分光を用いた分子座標系における電子散乱断面積の測定2019

    • Author(s)
      渡邉昇、高橋正彦
    • Journal Title

      しょうとつ

      Volume: 16 Pages: 4-18

    • Related Report
      2018 Annual Research Report
    • Peer Reviewed / Open Access
  • [Presentation] 電子散乱分光で探る分子内電子挙動2020

    • Author(s)
      渡邉昇
    • Organizer
      第7回森野ディスカッション
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] Vibrational effects on the electron momentum distributions of dimethyl ether at high temperatures2019

    • Author(s)
      Keita Takahashi, Kimihiro Sato, Noboru Watanabe, and Masahiko Takahashi
    • Organizer
      The 2nd edition of the International Symposium of CEFMS-NCTU, RCAS-AS (Taiwan) and 5-star Alliance (Japan)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Relation between the spatial shape of excited molecular orbital and molecular-frame electron scattering cross section2019

    • Author(s)
      Noboru Watanabe, So Yamada, and Masahiko Takahashi
    • Organizer
      XXXI International conference on photonic, electronic, and atomic collisions, Deauville
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Dynamical investigation of the electron momentum distributions of adamantane2019

    • Author(s)
      Filippo Morini, Noboru Watanabe, Masataka Kojima, Michael Simon Deleuze, and Masahiko Takahashi
    • Organizer
      International symposium on correlation, polarization and ionization in atomic and molecular collisions
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 電子散乱分光を用いたSF6の価電子励起における振電相互作用効果の研究2019

    • Author(s)
      渡邉昇、平山司、高橋正彦
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Effects of vibrational excitation on the electron momentum distributions of dimethyl ether2019

    • Author(s)
      高橋佳汰、佐藤公洋、渡邉昇、高橋正彦
    • Organizer
      第19回東北大学多元物質科学研究所研究発表会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Stereodynamics in electron-impact ionization of molecules studied by molecular-frame electron energy loss spectroscopy2018

    • Author(s)
      Noboru Watanabe, Masahiko Takahashi
    • Organizer
      The international Conference on Many Particle Spectroscopy of Atoms, Molecules, Clusters and Surfaces, Budapest, Hungary
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Stereodynamics in electron-impact ionization of diatomic molecules studied by (e, e+ion) spectroscopy2018

    • Author(s)
      Noboru Watanabe, Masahiko Takahashi
    • Organizer
      13th Asian International Seminar on Atomic and Molecular Physics, Mumbai, India
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Stereodynamics in electron-impact ionization of diatomic molecules studied by electron-ion coincidence spectroscopy2018

    • Author(s)
      Noboru Watanabe, Masahiko Takahashi
    • Organizer
      International Workshop on Atomic and Molecular Collisions, Udaipur, India
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] (e, e+ion) study on electron-induced dissociative ionization of O22018

    • Author(s)
      Noboru Watanabe, So Yamada, Masahiko Takahashi
    • Organizer
      13th Asian International Seminar on Atomic and Molecular Physics, Mumbai, India
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Electron-ion coincidence study on electron-induced dissociative ionization of O22018

    • Author(s)
      Noboru Watanabe, So Yamada, Masahiko Takahashi
    • Organizer
      34th Symposium on Chemical Kinetics and Dynamics, Kizugawa
    • Related Report
      2018 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 解離イオン同時計測EELSを用いたO2のinner-valenceイオン化の研究2018

    • Author(s)
      渡邉昇、山田聡、高橋正彦
    • Organizer
      第12回分子科学討論会, 福岡
    • Related Report
      2018 Annual Research Report
  • [Presentation] ホルムアミドの電子運動量分光: 大振幅振動の分子軌道形状への影響と高温実験への展開2018

    • Author(s)
      佐藤公洋,渡邉昇,高橋正彦
    • Organizer
      第12回分子科学討論会, 福岡
    • Related Report
      2018 Annual Research Report
  • [Presentation] 高温分子線源を用いた振動励起分子の電子運動量分光2018

    • Author(s)
      佐藤公洋,渡邉昇,高橋正彦
    • Organizer
      第18回東北大学多元物質科学研究所研究発表会, 仙台
    • Related Report
      2018 Annual Research Report

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Published: 2018-04-23   Modified: 2023-01-30  

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