• Search Research Projects
  • Search Researchers
  • How to Use
  1. Back to previous page

Theoretical study of resonance states and photoionization of atoms and molecules

Research Project

Project/Area Number 16K05668
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionKeio University

Principal Investigator

Yabushita Satoshi  慶應義塾大学, 理工学部(矢上), 教授 (50210315)

Co-Investigator(Kenkyū-buntansha) 岩田 末廣  慶應義塾大学, 理工学部(矢上), 訪問教授 (20087505)
Project Period (FY) 2016-04-01 – 2020-03-31
Project Status Completed (Fiscal Year 2019)
Budget Amount *help
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2018: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2017: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2016: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
Keywords複素基底関数法 / 光イオン化微分断面積 / 2ポテンシャル公式 / 振動数依存分極率 / 相対論効果 / 多極子展開 / 局所射影分子軌道摂動論 / 分子間相互作用理論 / 非同次ディラック方程式 / 多重極効果 / 水分子クラスター / 水素結合強度 / 光イオン化断面積 / X線領域光電子分光 / 多重極場 / ディラックハミルトニアン / スピン軌道配置間相互作用法 / 非同次シュレディンガー方程式 / 複素ガウス型基底関数 / Dyson振幅 / スピン軌道相互作用 / 負イオン光電子スペクトル / 局所射影分子軌道法 / 複素スレーター型基底関数 / 自由完員関数法 / ビス(シクロオクタテトラエン)ランタノイド錯体 / 原子・分子物理 / 共鳴状態 / 微分断面積
Outline of Final Research Achievements

Boundary conditions satisfied by continuum states at the asymptotic region are essential for the discussion of differential cross sections, and have been a long-standing obstacle to some L2 methods. To solve this problem, we rely on the so-called two-potential formula to represent transition moments, and apply the complex basis function (CBF) method to solve the driven-type Schrödinger equation for photoionization differential cross sections.
The K-shell photoionization cross sections of the one-electron uranium cation have been studied using the inhomogeneous Dirac equation. The total and differential cross sections showed good agreement with the previous theoretical values and also with experimental values for the neutral uranium atom, emphasizing the importance of the multipole effect of electromagnetic fields, and significant effects caused by the small component wave functions. These results demonstrated the effectiveness of the CBF method in relativistic treatment.

Academic Significance and Societal Importance of the Research Achievements

古くから多くの研究分野で物質の構成元素やその化学環境を調べるためにX線光電子分光法(XPS)が利用されてきた。特に最近の極短時間計測法では、光電子角度分布の測定を通して、分子構造の時間変化が議論されている。微分断面積の評価は容易でないが、将来的にはこのような研究分野に有用な基礎情報を提供できると期待される。

Report

(5 results)
  • 2019 Annual Research Report   Final Research Report ( PDF )
  • 2018 Research-status Report
  • 2017 Research-status Report
  • 2016 Research-status Report
  • Research Products

    (56 results)

All 2020 2019 2018 2017 2016 Other

All Journal Article (9 results) (of which Int'l Joint Research: 2 results,  Peer Reviewed: 9 results,  Open Access: 4 results,  Acknowledgement Compliant: 3 results) Presentation (45 results) (of which Int'l Joint Research: 13 results,  Invited: 9 results) Remarks (2 results)

  • [Journal Article] K-shell photoionization cross sections of one-electron uranium cation by relativistic complex basis function method2020

    • Author(s)
      Furuhashi Naoto、Yabushita Satoshi
    • Journal Title

      Journal of Physics B: Atomic, Molecular and Optical Physics

      Volume: - Issue: 12 Pages: 125003-125003

    • DOI

      10.1088/1361-6455/ab7fc0

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Ab initio investigation on the IOOBr isomers and reaction pathways of the IO+BrO Reaction2019

    • Author(s)
      Tapas K. Ghosh, Satoshi Yabushita
    • Journal Title

      International Journal of Research in Chemistry and Environment (IJRCE)

      Volume: 9 Pages: 1-9

    • Related Report
      2019 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Importance of the Parallel Component of the Transition Moments to the 1Π1 (5A’) and 3Π1 (3A’) Excited States of ICN in the ?-band Photodissociation2019

    • Author(s)
      Kashimura Tatsuhiko、Yabushita Satoshi
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: - Issue: 18 Pages: 4000-4013

    • DOI

      10.1021/acs.jpca.9b01127

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Potential energy surfaces and nonadiabatic transitions in the asymptotic regions of ICN photodissociation to study the interference effects in the F 1 and F 2 spin‐rotation levels of the CN products2018

    • Author(s)
      Kashimura Tatsuhiko、Ikezaki Tomoya、Ohta Yusuke、Yabushita Satoshi
    • Journal Title

      Journal of Computational Chemistry

      Volume: 40 Issue: 2 Pages: 482-499

    • DOI

      10.1002/jcc.25736

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Calculation of photoionization differential cross sections using complex Gauss-type orbitals2017

    • Author(s)
      Matsuzaki Rei、Yabushita Satoshi
    • Journal Title

      Journal of Computational Chemistry

      Volume: 38 Issue: 23 Pages: 2030-2040

    • DOI

      10.1002/jcc.24848

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Journal Article] Optimization of Complex Slater-type Functions with Analytic Derivative Methods for Describing Photoionization Differential Cross Sections2017

    • Author(s)
      R.Matsuzaki, S.Yabushita
    • Journal Title

      Journal of Computational Chemistry

      Volume: 38 Issue: 12 Pages: 910-925

    • DOI

      10.1002/jcc.24766

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Theoretical Study on the Anion Photoelectron Spectra of Ln(COT)2-; Including the Spin-Orbit Effects2017

    • Author(s)
      Erika Nakajo and Satoshi Yabushita
    • Journal Title

      Chemical Physics Letters

      Volume: 677 Pages: 259-264

    • DOI

      10.1016/j.cplett.2017.04.049

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Theoretical Study on the Photoelectron Spectra of Ln(COT)2-: Lanthanide Dependence of the Metal-Ligand Interaction2016

    • Author(s)
      Erika Nakajo, Tomohide Masuda, and Satoshi Yabushita
    • Journal Title

      Journal of Physical Chemistry, A

      Volume: 120 Issue: 48 Pages: 9529-9544

    • DOI

      10.1021/acs.jpca.6b10930

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Electronic origin of the dependence of hydrogen bond strengths on nearest-neighbor and next-nearest-neighbor-hydrogen bonds in polyhedral water clusters, (H2O)n, n=8, 20 and 24.2016

    • Author(s)
      Suehiro Iwata, Dai Akase, Misako Aida, Sotiris Xantheas
    • Journal Title

      PCCP

      Volume: 18 Issue: 29 Pages: 19746-19756

    • DOI

      10.1039/c6cp02487d

    • Related Report
      2016 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Presentation] 重原子の内殻からの光電子角度分布に関する複素基底関数法を用いた理論研究2019

    • Author(s)
      古橋直人,藪下聡
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] ICN分子の遷移双極子モーメントの非コンドン効果:実験結果の再解釈2019

    • Author(s)
      藪下 聡,鹿志村達彦
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 線形応答関数を利用したROH類分子のOH伸縮振動における双極子モーメント関数の核座標微分量の理論解析2019

    • Author(s)
      久賀谷有人, 露木雅文, 藪下聡
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Quantum Interference Effects in ICN photodissociation reaction2019

    • Author(s)
      Satoshi Yabushita, Tatsuhiko Kashimura
    • Organizer
      Ninth conference of the Asia-Pacific Associaton of Theoretical and Computational Chemists (APATCC2019)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Relativistic effects in the K-shell photoionization differential cross sections of heavy elements with the complex basis function method2019

    • Author(s)
      Naoto Furuhashi, Satoshi Yabushita
    • Organizer
      Ninth conference of the Asia-Pacific Associaton of Theoretical and Computational Chemists (APATCC2019)
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Theoretical studies of photon-molecule interactions2019

    • Author(s)
      Satoshi Yabushita
    • Organizer
      Taiwan-Japan Workshop on Theoretical Chemistry
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Strictly Local MO for Weak Molecular Interaction2019

    • Author(s)
      Iwata Suehiro
    • Organizer
      Configuration Interaction: Computational Chemistry in Sao Paulo
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Cube型Na+(H2O)7とCl-(H2O)7クラスター中の水-水間水素結合に対するイオンの影響2019

    • Author(s)
      古川千紗、石橋千晶、岩田末廣、松澤秀則
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 電子相関項に対するcounterpoise法の欠陥の検証:希ガスクラスターの場合2019

    • Author(s)
      狩野祐来、岩田末廣、松澤秀則
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] Theoretical study on NaCl-water clusters: NaCl(H2O)n (n=1, 8)2019

    • Author(s)
      Keigo Suzuki, Konato Kuroki, Zenitsubo Narumi, Yoshinobu Gondoh, Tomohiro Hashimoto, Suehiro Iwata
    • Organizer
      第13回分子科学討論会
    • Related Report
      2019 Annual Research Report
  • [Presentation] 1. BSSEの原因: OBIとCBI 2. 第2、第3隣接分子と水素結合の強さ2019

    • Author(s)
      岩田末廣
    • Organizer
      IQCE研究会
    • Related Report
      2019 Annual Research Report
    • Invited
  • [Presentation] Perturbation Theory based on Absolutely Localized MO for Weak Molecular Interaction2019

    • Author(s)
      Iwata Suehiro
    • Organizer
      Workshop on computational molecular science
    • Related Report
      2019 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 水素結合系ROH…YのOH伸縮振動に伴う双極子モーメント関数の向きの変化に関する理論的研究2019

    • Author(s)
      古舘駿貴,久賀谷有人,藪下聡
    • Organizer
      日本化学会第99春季年会
    • Related Report
      2018 Research-status Report
  • [Presentation] Graphical and cDFT approaches to the study of fundamental and overtone absorption intensities of some OH stretching vibrations2019

    • Author(s)
      Masafumi Tsuyuki, Shunki Furudate, Yuto Kugaya, Satoshi Yabushita,
    • Organizer
      59th Sanibel Symposium
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Theoretical study on NaCl-water clusters: NaCl(H2O)n (n=1-8)2019

    • Author(s)
      Keigo Suzuki, Konato Kuroki, Zenitsubo Narumi, Yoshinobu Gondoh, Tomohiro Hashimoto, Suehiro Iwata
    • Organizer
      日本化学会第99春期年会、岡本キャンパス、甲南大学、神戸
    • Related Report
      2018 Research-status Report
  • [Presentation] ICN分子のAバンド光解離反応における量子干渉効果2018

    • Author(s)
      鹿志村達彦,池崎智哉,太田悠介, 藪下 聡
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] ローカルモード描像と線形応答関数による直鎖ポリイン分子のπg+πu結合音の吸収強度の理論解析2018

    • Author(s)
      露木雅文,久賀谷有人、金森英人,藪下聡
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] Theoretical study of quantum interference effects in photodissociation reactions2018

    • Author(s)
      Satoshi Yabushita, Tatsuhiko Kashimura, Takahide Matsuoka
    • Organizer
      7th JCS SYMPOSIUM
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] 水素結合系XH…YにおけるXH伸縮振動の基音及び倍音吸収強度に関する理論的研究2018

    • Author(s)
      古舘駿貴,森本涼介,藪下聡
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] ROH類分子のOH伸縮振動における双極子モーメント関数と その核座標微分量の理論解析2018

    • Author(s)
      久賀谷有人, 露木雅文, 藪下聡
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] 相対論効果を考慮した複素基底関数法による光イオン化断面積の理論計算2018

    • Author(s)
      古橋直人,藪下聡
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] Hydrogen Bonds in Water Clusters (H2O)8 and (H2O)12: Importance of the Second and Third Neighbor Hydrogen Bonds2018

    • Author(s)
      Suehiro Iwata
    • Organizer
      Energy Landscape 2018, Hotel Elite City, Kalamata, Greece
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 水分子間水素結合に対する第2隣接水素結合の影響解析2018

    • Author(s)
      赤瀬大,相田美砂子、大野公一,岩田末廣
    • Organizer
      第12回分子科学討論会、福岡国際会議場、福岡
    • Related Report
      2018 Research-status Report
  • [Presentation] 水-;水間の水素結合鎖に対するイオンの影響:Na+(H2O)62018

    • Author(s)
      古川千紗、岩田末廣、松澤秀則
    • Organizer
      第12回分子科学討論会、福岡国際会議場、福岡
    • Related Report
      2018 Research-status Report
  • [Presentation] Prism型Br-(H2O)5に対するH2O付加の影響に関する理論研究2018

    • Author(s)
      小澤史章,岩田末廣,松澤秀則
    • Organizer
      第12回分子科学討論会、福岡国際会議場、福岡
    • Related Report
      2018 Research-status Report
  • [Presentation] 水素と水のクラスターに関する理論的研究2018

    • Author(s)
      斉藤暖人,中尾一心,権藤好信,橋本智裕,岩田末廣
    • Organizer
      第12回分子科学討論会、福岡国際会議場、福岡
    • Related Report
      2018 Research-status Report
  • [Presentation] I2分子の低励起状態への遷移双極子モーメントと吸収スペクトルの理論計算2017

    • Author(s)
      井上 知大、藪下 聡
    • Organizer
      日本化学会 第97春季年会
    • Place of Presentation
      慶應義塾大学(神奈川県・横浜市)
    • Year and Date
      2017-03-16
    • Related Report
      2016 Research-status Report
  • [Presentation] ICN分子のAバンド光解離生成物CNの回転微細構造準位F1/F2の非統計的分布に関する理論的研究2017

    • Author(s)
      鹿志村 達彦、池崎 智哉、太田悠介、藪下聡
    • Organizer
      日本化学会 第97春季年会
    • Place of Presentation
      慶應義塾大学(神奈川県・横浜市)
    • Year and Date
      2017-03-16
    • Related Report
      2016 Research-status Report
  • [Presentation] Hypersensitive transitions and metal-ligand interactions in lanthanide complexes2017

    • Author(s)
      Satoshi Yabushita
    • Organizer
      International Symposium "Theoretical Design of Materials with Innovative Functions Based on Element Strategy and Relativistic Electronic Theory, Tokyo Metropolitan University, Hachioji, Tokyo.
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Photoionization Cross Sections and Resonance State Energies with Optimized Complex Basis Functions2017

    • Author(s)
      Satoshi Yabushita
    • Organizer
      APCTCC8 (the eighth Asia-Pacific Conference of Theoretical and Computational Chemistry),IIT Bombay, Mumbai, India
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 複素基底関数法による光イオン化微分断面積の計算2017

    • Author(s)
      松崎黎、藪下聡
    • Organizer
      第20回理論化学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] Ln(COT)2- の負イオン光電子スペクトルに関する理論的研究2017

    • Author(s)
      中條恵理華,増田友秀,藪下聡
    • Organizer
      第20回理論化学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] Theoretical study on the non-statistical F1/F2 rotational fine structure level distribution in the A-band ICN photodissociation2017

    • Author(s)
      Tatsuhiko Kashimura, Tomoya Ikezaki, Yusuke Ohta, and Satoshi Yabushita
    • Organizer
      34th International Symposium on Free Radicals, Aug27-Sep 1,2017, Hayama, Japan
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] 電子状態と分子動力学の接点2017

    • Author(s)
      藪下聡
    • Organizer
      第11回分子科学討論会
    • Related Report
      2017 Research-status Report
    • Invited
  • [Presentation] 水素と水のクラスターに関する理論的研究2017

    • Author(s)
      斉藤暖人、雪野真慧、権藤好信、橋本智裕、岩田末廣
    • Organizer
      第11回 分子科学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] ナトリウムイオンー水クラスター及び塩化物イオンー水クラスター中の水ー水間の水素結合の強さに関するイオンの影響2017

    • Author(s)
      古川千紗、石橋千晶、岩田末廣、松澤秀則
    • Organizer
      第11回 分子科学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] Quantum Interference Effects in Simple Photodissociation Reactions2016

    • Author(s)
      Satoshi Yabushita1, Matsuoka Takahide1, and Tatsuhiko Kashimura1
    • Organizer
      Stereodynamics 2016
    • Place of Presentation
      Taipei, (Taiwan)
    • Year and Date
      2016-11-06
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Presentation] Ln(COT)2の負イオン光電子スペクトルに関する理論的研究2016

    • Author(s)
      中條恵理華,増田友秀,藪下聡
    • Organizer
      第10回分子科学討論会
    • Place of Presentation
      神戸ファッションマート(兵庫県・神戸市)
    • Year and Date
      2016-09-13
    • Related Report
      2016 Research-status Report
  • [Presentation] 複素GTO基底関数を用いた光イオン化微分断面積の計算手法の検討2016

    • Author(s)
      松崎黎、藪下聡
    • Organizer
      第10回分子科学討論会
    • Place of Presentation
      神戸ファッションマート(兵庫県・神戸市)
    • Year and Date
      2016-09-13
    • Related Report
      2016 Research-status Report
  • [Presentation] 複素基底関数法と自由完員関数法を用いた水素分子自動イオン化状態の共鳴位置と幅の理論計算2016

    • Author(s)
      伊東 容,渡邊輝比古, 藪下 聡
    • Organizer
      第10回分子科学討論会
    • Place of Presentation
      神戸ファッションマート(兵庫県・神戸市)
    • Year and Date
      2016-09-13
    • Related Report
      2016 Research-status Report
  • [Presentation] OH基の振動に伴う酸とアルコールの分子内電荷分布の変化2016

    • Author(s)
      保坂遼、藪下聡
    • Organizer
      第10回分子科学討論会
    • Place of Presentation
      神戸ファッションマート(兵庫県・神戸市)
    • Year and Date
      2016-09-13
    • Related Report
      2016 Research-status Report
  • [Presentation] 水クラスター(H2O)8と(H2O)12中の水素結合ネットワーク: 隣の隣の水分子からの影響2016

    • Author(s)
      赤瀬大、相田美砂子、大野公一、岩田末廣
    • Organizer
      第10回分子科学討論会
    • Place of Presentation
      神戸ファッションマート(兵庫県・神戸市)
    • Year and Date
      2016-09-13
    • Related Report
      2016 Research-status Report
  • [Presentation] ハロゲン化物イオン-水クラスター中の水-水間水素結合の強さに対する負イオンの影響2016

    • Author(s)
      石橋千晶、 岩田末廣、 松澤秀則
    • Organizer
      第10回分子科学討論会
    • Place of Presentation
      神戸ファッションマート(兵庫県・神戸市)
    • Year and Date
      2016-09-13
    • Related Report
      2016 Research-status Report
  • [Presentation] LPMO PT によるFused cube 水12 量体の解析: 電荷移動項と水素結合ネットワークの相関2016

    • Author(s)
      赤瀬大、相田美砂子、岩田末廣
    • Organizer
      第10回分子科学討論会
    • Place of Presentation
      神戸ファッションマート(兵庫県・神戸市)
    • Year and Date
      2016-09-13
    • Related Report
      2016 Research-status Report
  • [Presentation] Non-statistical F1/F2 rotational distribution of the CN fragments derived from the A-band photodissociation of ICN2016

    • Author(s)
      T. Kashimura, T. Ikezaki, Y. Ohta, S. Yabushita
    • Organizer
      32nd symposium on chemical kinetics and dynamics
    • Place of Presentation
      大宮ソニックシティ(埼玉県・さいたま市)
    • Year and Date
      2016-06-01
    • Related Report
      2016 Research-status Report
    • Int'l Joint Research
  • [Remarks] 慶應義塾 研究者情報データベース

    • URL

      https://k-ris.keio.ac.jp/html/100011672_ja.html?k=%E8%97%AA%E4%B8%8B%E8%81%A1#item_koara_2

    • Related Report
      2019 Annual Research Report
  • [Remarks] 出 版 (Publication List, Review List)

    • URL

      http://home.n08.itscom.net/iwatasue/

    • Related Report
      2019 Annual Research Report

URL: 

Published: 2016-04-21   Modified: 2021-02-19  

Information User Guide FAQ News Terms of Use Attribution of KAKENHI

Powered by NII kakenhi