Theoretical study on molecular double core hole state

• Project/Area Number: 23750029
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Institute 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: ¥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.

Research Products

• [Int'l Joint Research] University Pierre and Marie CURIE/CNRS(フランス)
• [Int'l Joint Research] University of Belgrade(セルビア)
• [Int'l Joint Research] Jozef Stefan Institute(スロベニア)
• [Int'l Joint Research] University of Connecticut(米国)
• [Journal Article] Double core hole spectroscopy with synchrotron radiation (2015)
  • 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
  • Peer Reviewed / Int'l Joint Research
• [Journal Article] Study on the dissociative recombination of HeH+ by multi-channel quantum defect theory (2015)
  • Author(s): H. Takagi, M. Tashiro
  • Journal Title: EPJ Web of Conferences Volume: 84 Pages: 02002-02002
  • DOI: 10.1051/epjconf/20158402002
  • Peer Reviewed / Open Access
• [Journal Article] Molecular single photon double K-shell ionizationF (2014)
  • 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
  • Peer Reviewed
• [Journal Article] Single site double core level ionisation of OCS (2014)
  • 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
  • Peer Reviewed
• [Journal Article] N1s and O1s double ionization of the NO and N2O molecules (2014)
  • 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
  • Peer Reviewed
• [Journal Article] Iodine molecule for neutrino mass spectroscopy: ab initio calculation of spectral rate (2014)
  • 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
  • Peer Reviewed / Open Access / Acknowledgement Compliant
• [Journal Article] Polarization and site dependence of interatomic relaxation effects in double core hole states (2013)
  • 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
  • Peer Reviewed
• [Journal Article] Theoretical study on decay of molecular double core-hole state (2013)
  • 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
  • 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 analysis (2013)
  • 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
  • Peer Reviewed
• [Journal Article] Interatomic relaxation effects in double core ionization of chain molecules (2012)
  • 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
  • Peer Reviewed
• [Journal Article] Auger decay of molecular double core-hole and its satellite states: Comparison of experiment and calculation (2012)
  • 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
  • Peer Reviewed
• [Journal Article] Double Core-Hole Spectroscopy for Chemical Analysis with an Intense X-Ray Femtosecond Laser (2011)
  • 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
  • Peer Reviewed
• [Journal Article] Auger Decay of Molecular Double Core Hole States (2011)
  • 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
  • Peer Reviewed
• [Journal Article] Molecular Double Core Hole Electron Spectroscopy of Nucleobases (2011)
  • 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
  • Peer Reviewed
• [Journal Article] Double Core-Hole Electron Spectroscopy for Open-Shell Molecules : Theoretical Perspective (2010)
  • 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
  • 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
• [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
• [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
• [Presentation] Molecular double core-hole state: theoretical analysis of photo- and Auger electron spectra (2014)
  • 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
  • Invited
• [Presentation] Molecular iodine for neutrino mass spectroscopy: ab initio calculation of spectral rate (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: 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
• [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
• [Presentation] Theoretical study on decay of molecular double core-hole state (2012)
  • Author(s): Motomichi Tashiro
  • Organizer: The 12th International Conference on Electron Spectroscopy and Structure (ICESS-12)
  • Place of Presentation: Saint-Malo, France
  • 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)
• [Presentation] Theoretical Study on molecular double core-hole states and their Auger decay (2011)
  • 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)
• [Presentation] Theoretical treatment of molecular photoionization based on the R-matrix method (2011)
  • 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)
• [Presentation] Theoretical Study on molecular double core-hole states and their Auger decay (2011)
  • 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)
• [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)