Development of Highly Accurate Electronic Structure Theories and Applications to Excited-State Chemistry

2009 Fiscal Year Final Research Report

• Project/Area Number: 18066007
• Research Category: Grant-in-Aid for Scientific Research on Priority Areas
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: National Institutes of Natural Sciences Okazaki Research Facilities (2008-2009); Kyoto University (2006-2007)
• Principal Investigator: EHARA Masahiro National Institutes of Natural Sciences Okazaki Research Facilities, 計算科学研究センター, 教授 (80260149)
• Project Period (FY): 2006 – 2009
• Keywords: 電子状態理論 / 光機能性材料 / 有機EL素子 / 生体化学センサー / 内殻電子過程 / 理論精密分光 / 表面触媒反応 / 表面光化学

Research Abstract

複雑な電子状態や結合解離を高精度に計算できるActive space法を開発し、多電子過程で記述される励起状態の高精度計算に応用した。また、開発した理論を理論精密分光の研究に適用し、内殻励起状態の温度効果や二電子イオン化分光等、最先端の実験で興味を持たれている現象の解明や新しい分光法の提案を行った。さらに、光物性化学の基礎研究では、有機EL・生体化学センサー・UVブロック等の光電子過程の詳細を明らかにした。

Research Products

• [Journal Article] Molecular Double Core-Hole Electronic Spectroscopy for Chemical Analysis (2010)
  • Author(s): M. Tashiro, M. Ehara, H. Fukuzawa, K. Ueda, C. Buth, N. Kryzhevoi, L.S. Cederbaum
  • Journal Title: J. Chem. Phys. 132 Pages: 184302-1-11
  • Peer Reviewed
• [Journal Article] Absorption and Emission Spectra of UVB Blocking Methoxy Substituted Cinnamates Investigated by the SAC-CI Method (2009)
  • Author(s): M. Promkatkaew, S. Suramitr, T.K. Karpkird, S. Namuangruk, M. Ehara, S. Hannongbua
  • Journal Title: J. Chem. Phys. 131 Pages: 224306-1-10
  • Peer Reviewed
• [Journal Article] Theoretical Spectroscopy of Inner-shell Electronic Processes and Photochemistry of Fluorecent Molecules (2009)
  • Author(s): M. Ehara, H. Nakatsuji
  • Journal Title: Progress in Theoretical Chemistry and Physics 20 Pages: 103-124
  • Peer Reviewed
• [Journal Article] Low-lying Valence Excited States of Open- shell Triatomic Molecules Studied Using the Electron-attached and Ionized SAC-CI and EOMCC Methodologies (2009)
  • Author(s): M. Ehara, J.R. Gour, P. Piecuch
  • Journal Title: Mol. Phys. 107 Pages: 871-880
  • Peer Reviewed
• [Journal Article] Ab initio Study of the Excited Singlet States of All trans a, w-Diphyenylpolyenes with One to Seven Polyene Double Bonds: Simulation of the Spectral Data within Franck-Condon Approximation (2009)
  • Author(s): W. Mizukami, Y. Kurashige, M. Ehara, T. Yanai, T. Itoh
  • Journal Title: J. Chem. Phys. 131 Pages: 174313-1-10
  • Peer Reviewed
• [Journal Article] Possible Reaction Pathway in Methanol Dehydrogenation on Pt and Ag Surfaces/Clusters Starting from OH Scission: Dipped Adcluster Model Study (2009)
  • Author(s): T. Watanabe, M. Ehara, K. Kuramoto, H. Nakatsuji
  • Journal Title: Surf. Sci. 603 Pages: 641-646
  • Peer Reviewed
• [Journal Article] Relativistic Effect in the K-shell Ionizations: SAC-CI general-R Study Based on DK2 Hamiltonian (2009)
  • Author(s): M. Ehara, K. Kuramoto, H. Nakatsuji
  • Journal Title: Chem. Phys. 356 Pages: 195-198
  • Peer Reviewed
• [Journal Article] Vibration-Induced Suppression of Valence- Rydberg Mixing in the O1s→nsσRydberg Series in N2O (2008)
  • Author(s): T. Tanaka, M. Ehara, H. Nakatsuji, K. Ueda, et al. (12名, 4番目)
  • Journal Title: Phys. Rev. A 77 Pages: 012709-1-4
  • Peer Reviewed
• [Journal Article] Mechanism of the Palladium- Catalyzed Regioselective Silaboration of Allene: Theoretical Study (2008)
  • Author(s): Y. Abe, K. Kuramoto, M. Ehara, H. Nakatsuji, M. Suginome, M. Murakami, Y. Ito
  • Journal Title: Organometallics 27 Pages: 1736-1742
  • Peer Reviewed
• [Journal Article] Investigation of the Electronic Spectra and Excited State Geometries of PPV and PP by the SAC-CI Method (2007)
  • Author(s): B. Saha, M. Ehara, H. Nakatsuji
  • Journal Title: J. Phys. Chem. A 111 Pages: 5473-5481
  • Peer Reviewed
• [Journal Article] Symmetry and Vibrationally Resolved Absorption Spectra Near the O K Edge of N2O: Experiment and Theory (2007)
  • Author(s): T. Tanaka, K. Ueda, M. Ehara, et al. (11名, 8番目)
  • Journal Title: Chem. Phys. Lett. 435 Pages: 182-187
  • Peer Reviewed
• [Journal Article] Active-space SAC-CI and EOM-CC Methods for High Accuracy Calculations of Potential Energy Surfaces of Radicals (2007)
  • Author(s): Y. Ohtsuka, P. Piecuch, J.R. Gour, M. Ehara, H. Nakatsuji
  • Journal Title: J. Chem. Phys. 126 Pages: 164111-1-28
  • Peer Reviewed
• [Presentation] Theoretical Fine Spectroscopy for Valence to Core-electron Chemsitry and Dynamics (2009)
  • Author(s): M. Ehara
  • Organizer: The 4th Asian Pacific Conference of Theoretical & Computational Chemistry
  • Place of Presentation: Port Dickson, Malaysia
  • Year and Date: 20091222-20091223
• [Presentation] High-precision Theoretical Spectroscopy for Biological Chemosensor, Organic Light - Emitting Diodes, and Inner-shell Electronic Processes (2009)
  • Author(s): M. Ehara
  • Organizer: The 14th International Workshop Quantum Systems in Chemistry and Physics (QSCP-XVI)
  • Place of Presentation: Madrid, Spain
  • Year and Date: 20090913-20090919
• [Presentation] Theoretical spectroscopy of the inner-shell electronic processes: SAC-CI study (2008)
  • Author(s): M. Ehara
  • Organizer: The International Workshop on Photoionization (IWP) Uppsala
  • Place of Presentation: Sweden
  • Year and Date: 20080615-20080619
• [Presentation] 高精度電子状態理論の開発と応用-理論精密分光と光物性科学への展開- (2008)
  • Author(s): 江原正博
  • Organizer: 第6回京都大学福井謙一記念研究センターシンポジウム
  • Place of Presentation: 京都
  • Year and Date: 2008-12-02
• [Book] Development of SAC-CI general-R Method for Theoretical Fine Spectrosocpy(edited by P. Carsky, J. Pittner, J. Paldus) (2010)
  • Author(s): M. Ehara, H. Nakatsuji
  • Total Pages: 79-112
  • Publisher: Springer
• [Book] 高精度電子状態理論の開発と応用, 化学と工業 (2008)
  • Author(s): 江原正博
  • Total Pages: 576-578
  • Publisher: 日本化学会
• [Book] 量子化学計算, 表面物性工学ハンドブック (2007)
  • Author(s): 中辻博, 江原正博
  • Total Pages: 51-54
  • Publisher: 丸善
• [Remarks] 研究室HP
  • URL: http://tc.ims.ac.jp