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Theoretical study on molecular double core hole state

Research Project

Project/Area Number 23750029
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Physical chemistry
Research InstitutionInstitute of Physical and Chemical Research (2014-2015)
Institute for Molecular Science (2011-2013)

Principal Investigator

TASHIRO Motomichi  国立研究開発法人理化学研究所, 計算科学研究機構, 研究員 (10447914)

Project Period (FY) 2011-04-28 – 2016-03-31
Project Status Completed (Fiscal Year 2015)
Budget Amount *help
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2014: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2013: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2012: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2011: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Keywords量子化学 / 原子分物理 / 放射光 / X線光電子分光 / オージェ電子分光 / 内殻電離 / 内殻電子 / X線光電子分光 / オージェ電子 / X線自由電子レーザー / 光電子分光 / 原子分子素過程
Outline of Final Research Achievements

Currently, several X-ray free electron laser (XFEL) facilities are being constructed in the world, and some of them are already in use, e.g., in Japan and US. They are expected to be powerful tool in analyzing protein structures, transient intermediates in chemical reactions and so on. Using XFEL, we can create novel double core-hole (DCH) vacancy state, two inner-shell electron ionized state, in molecule, which has been difficult to create and detect in conventional experiment. Although the DCH states have been detected for several molecules, their basic properties are not understood well. I have performed theoretical studies on molecular DCH states, e.g., relation between ionization energies of DCH states and their molecular environment, satellite states in photoelectron spectra of DCH formation, analysis of Auger decay of DCH states.

Report

(6 results)
  • 2015 Annual Research Report   Final Research Report ( PDF )
  • 2014 Research-status Report
  • 2013 Research-status Report
  • 2012 Research-status Report
  • 2011 Research-status Report
  • Research Products

    (31 results)

All 2016 2015 2014 2013 2012 2011 2010 Other

All Int'l Joint Research (4 results) Journal Article (15 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 15 results,  Open Access: 2 results,  Acknowledgement Compliant: 1 results) Presentation (12 results) (of which Invited: 2 results)

  • [Int'l Joint Research] University Pierre and Marie CURIE/CNRS(フランス)

    • Related Report
      2015 Annual Research Report
  • [Int'l Joint Research] University of Belgrade(セルビア)

    • Related Report
      2015 Annual Research Report
  • [Int'l Joint Research] Jozef Stefan Institute(スロベニア)

    • Related Report
      2015 Annual Research Report
  • [Int'l Joint Research] University of Connecticut(米国)

    • Related Report
      2015 Annual Research Report
  • [Journal Article] Double core hole spectroscopy with synchrotron radiation2015

    • Author(s)
      F. Penent, M. Nakano, M. Tashiro, T.P. Grozdanov, M. Zitnik, K. Bucar, S. Carniato, P. Selles, L. Andric, P. Lablanquie, J. Palaudoux, E. Shigemasa, H. Iwayama, Y. Hikosaka, K. Soejima, I.H. Suzuki, N. Berrah, A.H. Wuosmaa, T. Kaneyasu, K. Ito
    • Journal Title

      Journal of Electron Spectroscopy and Related Phenomena

      Volume: 204 Pages: 303-312

    • DOI

      10.1016/j.elspec.2015.06.015

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Study on the dissociative recombination of HeH+ by multi-channel quantum defect theory2015

    • Author(s)
      H. Takagi, M. Tashiro
    • Journal Title

      EPJ Web of Conferences

      Volume: 84 Pages: 02002-02002

    • DOI

      10.1051/epjconf/20158402002

    • Related Report
      2014 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Molecular single photon double K-shell ionizationF2014

    • Author(s)
      F. Penent, M. Nakano, M. Tashiro, T.P. Grozdanov, M.Zitnik, S. Carniato, P. Selles, L. Andric, P. Lablanquie, J. Palaudoux, E. Shigemasa, H. Iwayama,Y. Hikosaka, K. Soejima, I.H. Suzuki, N. Kouchi, K. Ito
    • Journal Title

      Journal of Electron Spectroscopy and Related Phenomena

      Volume: 196 Pages: 38-42

    • DOI

      10.1016/j.elspec.2013.10.002

    • Related Report
      2014 Research-status Report
    • Peer Reviewed
  • [Journal Article] Single site double core level ionisation of OCS2014

    • Author(s)
      L. Hedin, M. Tashiro, P. Linusson, J.H.D. Eland, M. Ehara, K. Ueda, V. Zhaunerchyk, L. Karlsson, R. Feifel
    • Journal Title

      Chemical Physics

      Volume: 439 Pages: 111-116

    • DOI

      10.1016/j.chemphys.2014.05.012

    • Related Report
      2014 Research-status Report
    • Peer Reviewed
  • [Journal Article] N1s and O1s double ionization of the NO and N2O molecules2014

    • Author(s)
      L. Hedin, M. Tashiro, P. Linusson, J.H.D. Eland, M. Ehara, K. Ueda, V. Zhaunerchyk, L. Karlsson, K. Pernest, R. Feifel
    • Journal Title

      Journal of Chemical Physics

      Volume: 140 Issue: 4 Pages: 44309-44309

    • DOI

      10.1063/1.4853655

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Iodine molecule for neutrino mass spectroscopy: ab initio calculation of spectral rate2014

    • Author(s)
      M. Tashiro, M. Ehara, S. Kuma, Y. Miyamoto, N. Sasao, S. Uetake, M. Yoshimura
    • Journal Title

      Progress of Theoretical and Experimental Physics

      Volume: 2014 Issue: 1 Pages: 1-21

    • DOI

      10.1093/ptep/ptt118

    • Related Report
      2013 Research-status Report
    • Peer Reviewed / Open Access / Acknowledgement Compliant
  • [Journal Article] Polarization and site dependence of interatomic relaxation effects in double core hole states2013

    • Author(s)
      Motomichi Tashiro, Nikolai V. Kryzhevoi, Lorenz S. Cederbaum, Masahiro Ehara
    • Journal Title

      Journal of Physics B: At. Mol. Opt. Phys.

      Volume: 46 Issue: 16 Pages: 164012-164012

    • DOI

      10.1088/0953-4075/46/16/164012

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Theoretical study on decay of molecular double core-hole state2013

    • Author(s)
      Motomichi Tashiro
    • Journal Title

      Journal of Electron Spectroscopy and Related Phenomena

      Volume: 189S Pages: 19-23

    • DOI

      10.1016/j.elspec.2012.12.008

    • Related Report
      2013 Research-status Report
    • Peer Reviewed
  • [Journal Article] Single photon K-2 and K-1K-1 double core ionization in C2H2n (n=1-3), CO, and N2 as a potential new tool for chemical analysis2013

    • Author(s)
      M. Nakano, F. Penent, M. Tashiro, et al.
    • Journal Title

      Physical Review Letters

      Volume: 110 Issue: 16 Pages: 163001-163001

    • DOI

      10.1103/physrevlett.110.163001

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Interatomic relaxation effects in double core ionization of chain molecules2012

    • Author(s)
      Nikolai V. Kryzhevoi, Motomichi Tashiro, Masahiro Ehara, Lorenz S. Cederbaum
    • Journal Title

      Journal of Chemical Physics

      Volume: 137 Issue: 15 Pages: 154316-154316

    • DOI

      10.1063/1.4759078

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Auger decay of molecular double core-hole and its satellite states: Comparison of experiment and calculation2012

    • Author(s)
      Motomichi Tashiro, Motoyoshi Nakano, Masahiro Ehara, Francis Penent, Lidija Andric, Jerome Palaudoux, Kenji Ito, Yasumasa Hikosaka, Noriyuki Kouchi, Pascal Lablanquie
    • Journal Title

      Journal of Chemical Physics

      Volume: 137 Issue: 22 Pages: 224306-224306

    • DOI

      10.1063/1.4769777

    • Related Report
      2012 Research-status Report
    • Peer Reviewed
  • [Journal Article] Double Core-Hole Spectroscopy for Chemical Analysis with an Intense X-Ray Femtosecond Laser2011

    • Author(s)
      Nora Berrah, 和田真一, 他18名
    • Journal Title

      PNAS (Proceedings of National Academy of Sciences)

      Volume: 108(41) Issue: 41 Pages: 16912-16915

    • DOI

      10.1073/pnas.1111380108

    • Related Report
      2011 Research-status Report
    • Peer Reviewed
  • [Journal Article] Auger Decay of Molecular Double Core Hole States2011

    • Author(s)
      M. Tashiro, K. Ueda, M. Ehara
    • Journal Title

      J. Chem. Phys

      Volume: 135 Issue: 15 Pages: 154307-154307

    • DOI

      10.1063/1.3651082

    • Related Report
      2011 Research-status Report
    • Peer Reviewed
  • [Journal Article] Molecular Double Core Hole Electron Spectroscopy of Nucleobases2011

    • Author(s)
      O. Takahashi, M. Tashiro, M. Ehara, K. Yamasaki, K. Ueda
    • Journal Title

      J. Phys. Chem

      Volume: A115 Issue: 44 Pages: 12070-12082

    • DOI

      10.1021/jp205923m

    • Related Report
      2011 Research-status Report
    • Peer Reviewed
  • [Journal Article] Double Core-Hole Electron Spectroscopy for Open-Shell Molecules : Theoretical Perspective2010

    • Author(s)
      M. Tashiro, M. Ehara, K. Ueda
    • Journal Title

      Chem. Phys. Lett

      Volume: 496 Pages: 217-222

    • DOI

      10.1016/j.cplett.2011.11.062

    • Related Report
      2011 Research-status Report
    • Peer Reviewed
  • [Presentation] 分子の二重内殻電離状態に関する理論的研究2016

    • Author(s)
      田代基慶
    • Organizer
      2015年度原子分子データ応用フォーラムセミナー
    • Place of Presentation
      核融合科学研究所(岐阜県土岐市)
    • Year and Date
      2016-01-28
    • Related Report
      2015 Annual Research Report
  • [Presentation] 有機薄膜型太陽電池に関する理論的研究2015

    • Author(s)
      田代基慶、今村穣、河東田道夫、中嶋隆人
    • Organizer
      第9回分子科学討論会
    • Place of Presentation
      東京工業大学大岡山キャンパス
    • Year and Date
      2015-09-18
    • Related Report
      2015 Annual Research Report
  • [Presentation] 有機薄膜太陽電池に関連する理論的研究2015

    • Author(s)
      田代基慶、今村穣、河東田道夫、中嶋隆人
    • Organizer
      理論化学討論会
    • Place of Presentation
      大阪大学豊中キャンパス
    • Year and Date
      2015-05-21
    • Related Report
      2015 Annual Research Report
  • [Presentation] Molecular double core-hole state: theoretical analysis of photo- and Auger electron spectra2014

    • Author(s)
      Motomichi Tashiro
    • Organizer
      Atomic and molecular physics: a joint Japanese and French view over 120 years
    • Place of Presentation
      フランス・セルネー
    • Year and Date
      2014-07-21 – 2014-07-23
    • Related Report
      2014 Research-status Report
    • Invited
  • [Presentation] Molecular iodine for neutrino mass spectroscopy: ab initio calculation of spectral rate2013

    • Author(s)
      田代基慶,江原正博,久間晋,宮本祐樹,笹尾登,植竹智,吉村太彦
    • Organizer
      理論化学討論会
    • Place of Presentation
      福岡県 福岡市健康づくりサポートセンター
    • Related Report
      2013 Research-status Report
  • [Presentation] 分子を使った分光実験によるニュートリノ質量パラメータ決定の試み: ヨウ素分子を使った場合についての理論計算による検討2013

    • Author(s)
      田代基慶,江原正博,久間晋,宮本祐樹,笹尾登,植竹智,吉村太彦
    • Organizer
      分子科学討論会
    • Place of Presentation
      京都府 京都テルサ
    • Related Report
      2013 Research-status Report
  • [Presentation] Theoretical study on decay of molecular double core-hole state2012

    • Author(s)
      Motomichi Tashiro
    • Organizer
      The 12th International Conference on Electron Spectroscopy and Structure (ICESS-12)
    • Place of Presentation
      Saint-Malo, France
    • Related Report
      2012 Research-status Report
    • Invited
  • [Presentation] 内殻二重空孔を持つ分子のオージェ崩壊2012

    • Author(s)
      田代 基慶,上田 潔,江原 正博
    • Organizer
      物理学会第67回年次大会
    • Place of Presentation
      関西学院大(兵庫県)
    • Related Report
      2011 Research-status Report
  • [Presentation] Theoretical Study on molecular double core-hole states and their Auger decay2011

    • Author(s)
      Motomichi Tashiro
    • Organizer
      International Workshop on Photoionization and Resonant Inelastic X-ray Scattering(招待講演)
    • Place of Presentation
      ネバダ大学(アメリカ・ラスベガス)
    • Related Report
      2011 Research-status Report
  • [Presentation] Theoretical treatment of molecular photoionization based on the R-matrix method2011

    • Author(s)
      Motomichi Tashiro
    • Organizer
      XXVII International Conference on Photonic, Electronic and Atomic Collisions
    • Place of Presentation
      クイーンズ大学ベルファスト(イギリス・ベルファスト)
    • Related Report
      2011 Research-status Report
  • [Presentation] Theoretical Study on molecular double core-hole states and their Auger decay2011

    • Author(s)
      Motomichi Tashiro
    • Organizer
      International Symposium on (e,2e), Double Photo-ionization & Related Topics(招待講演)
    • Place of Presentation
      ユニバーシティ・カレッジ・ダブリン(アイルランド・ダブリン)
    • Related Report
      2011 Research-status Report
  • [Presentation] 内殻二重空孔を持つ分子のオージェ崩壊2011

    • Author(s)
      田代 基慶,上田 潔,江原 正博
    • Organizer
      分子科学討論会2011
    • Place of Presentation
      北海道大学(北海道)
    • Related Report
      2011 Research-status Report

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Published: 2011-08-05   Modified: 2022-01-27  

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