Light-Induced Electron Dynamics of Molecules : Development of Electron Dynamics Methods and Calculation of Photoelectron Spectra

• Project/Area Number: 19350001
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Tohoku University
• Principal Investigator: KONO Hirohiko Tohoku University, 大学院・理学研究科, 教授 (70178226)
• Co-Investigator(Kenkyū-buntansha): NAGAO Hidemi 金沢大学, 自然科学研究科, 教授 (30291892) ; KATO Tsuyoshi 東京大学, 大学院・理学系研究科, 准教授 (10321986)
• Project Period (FY): 2007 – 2008
• Project Status: Completed (Fiscal Year 2008)
• Budget Amount: ¥13,520,000 (Direct Cost: ¥10,400,000、Indirect Cost: ¥3,120,000); Fiscal Year 2008: ¥7,150,000 (Direct Cost: ¥5,500,000、Indirect Cost: ¥1,650,000); Fiscal Year 2007: ¥6,370,000 (Direct Cost: ¥4,900,000、Indirect Cost: ¥1,470,000)
• Keywords: 電子波束 / 多配置時間依存ハートリー-フォック法 / 強レーザー場イオン化 / 原子・分子物理 / イオン化 / レーザー / 電子動力学理論 / 高次高調波 / 光電子スペクトル / 多重イオン化 / 動力学理論

Research Abstract

多電子系のダイナミクス及びイオン化確率を評価できる多配置時間依存Hartree-Fock法を開発し、まず、強い近赤外レーザーパルスと相互作用する水素分子に適用した。本手法により、放出電子の運動エネルギーが正しく見積もられ、非断熱励起状態ダイナミクスがイオン化ダイナミクスを支配していることを明らかにした。また、10 fsより短いパルスによるC_(60)のイオン化においては、多くの電子が非断熱的に励起され、パルス照射後20fs以内にさらに電子が放出されることを明らかにした。

Research Products

• [Journal Article] Quantum dynamics of light driven chiral molecular motors (2009)
  • Author(s): M. Yamaki, S. Nakayama, K. Hoki, H. Kono and Y. Fujimura
  • Journal Title: Physical Chemistry and Chemical Physics 11 Pages: 1662-1678
  • Peer Reviewed
• [Journal Article] Quantum dynamics of light driven chiral molecular motors (2009)
  • Author(s): M. Yamaki
  • Journal Title: Physical Chemistry and Chemical Physics 11 Pages: 1662-1678
  • Peer Reviewed
• [Journal Article] Selective heating mechanism of magnetic metal oxides by a microwave magnetic field (2009)
  • Author(s): M. Tanaka
  • Journal Title: Physical Review B 79
  • Peer Reviewed
• [Journal Article] Wavepacket dynamics of molecules in intense laser fields (2009)
  • Author(s): H. Kono
  • Journal Title: Progress in Ultrafast Intense Laser Science, Springer Series in Chemical Physics 4 Pages: 41-66
  • Peer Reviewed
• [Journal Article] 全遷移状態の自動探索アルゴリズム, -化学反応の羅針盤 (2009)
  • Author(s): 保木邦仁
  • Journal Title: 化学 64 Pages: 70-71
• [Journal Article] Ionization of H_2^+ and H_2 in Intense Laser Fields : Excited State Dynamics (2009)
  • Author(s): T. Kato
  • Journal Title: Laser Physics (掲載決定)
  • Peer Reviewed
• [Journal Article] How do molecules behave in intense laser fields? Theoretical aspects (2009)
  • Author(s): H. Kono
  • Journal Title: Lectures on Ultrafast Intense Laser Science 1(掲載決定)
  • Peer Reviewed
• [Journal Article] 強いレーザー光と物質との相互作用の理論的展開-分子ダイナミクスから細胞の光応答制御まで- (2009)
  • Author(s): 河野裕彦
  • Journal Title: 強光子場科学の最前線2 2(掲載決定)
  • Peer Reviewed
• [Journal Article] Time-dependent multiconfiguration theory for electronic dynamics of molecules in intense laser fields : A description in terms of numerical orbital functions (2008)
  • Author(s): T. Kato and H. Kono
  • Journal Title: Journal of Chemical Physics 128, 184102 Pages: 1-8
  • Peer Reviewed
• [Journal Article] Time-dependent multiconfiguration theory for electronic dynamics of molecules in intense laser fields : A description in terms of numerical orbital functions (2008)
  • Author(s): T. Kato
  • Journal Title: Journal of Chemical Physics 128
  • Peer Reviewed
• [Journal Article] Quantum control of a chiral molecular motor driven by femto-second laser pulses : Mechanisms of regular and reverse rotations (2008)
  • Author(s): M. Yamaki
  • Journal Title: Chemical Physics 347 Pages: 272-278
  • Peer Reviewed
• [Journal Article] 強レーザー場中の超高速分子ダイナミクスの理論 (2008)
  • Author(s): 河野裕彦
  • Journal Title: 化学と工業 61 Pages: 70-71
  • NAID: 10019979827
  • Peer Reviewed
• [Journal Article] Time-dependent multiconfiguration theory for electronic dynamics of molecules in intense laser fields: a numerical description in terms of numerical orbital functions (2008)
  • Author(s): T. Kato
  • Journal Title: Journal of Chemical Physics 128 Pages: 1841021-8
  • Peer Reviewed
• [Journal Article] Wavepacket dynamics of molecules in intense laser fields (2008)
  • Author(s): H. Kono
  • Journal Title: Progress in Ultrafast Intense Laser Science 4(掲載決定)
  • Peer Reviewed
• [Journal Article] 強レーザー場中の超高速分子ダイナミクスの理論 (2008)
  • Author(s): 河野 裕彦
  • Journal Title: 化学と工業 61 Pages: 579-581
  • NAID: 10019979827
  • Peer Reviewed
• [Journal Article] Ab initio molecular dynamics and wavepacket dynamics of highly charged fullerene cations produced with intense near-infrared laser pulses (2007)
  • Author(s): H. Kono, Y. Sato, N. Niitsu, R. Sahnoun, M. Tanaka and Y. Fujimura
  • Journal Title: Chemical Physics 338 Pages: 127-134
  • Peer Reviewed
• [Journal Article] Ab initio molecular dynamics and wavepacket dynamics of highly charged fullerene cations produced with intense near-infrared laser pulses (2007)
  • Author(s): K. Nakai
  • Journal Title: Chemical Physics 338 Pages: 127-134
  • Peer Reviewed
• [Journal Article] Theoretical design of an aromatic hydrocarbon rotor driven by a circularly polarized electric field (2007)
  • Author(s): M. Yamaki
  • Journal Title: Journal of Physical Chemistry A 111 Pages: 9374-9378
  • Peer Reviewed
• [Journal Article] Quantum optimal control of electron ring currents in chiral aromatic molecules (2007)
  • Author(s): M. Kanno
  • Journal Title: Journal of Physical Chemistry 127 Pages: 2043141-9
  • Peer Reviewed
• [Journal Article] Ab initio molecular dynamics of highly charged fullerene cations in intense near-infrared laser fields (2007)
  • Author(s): H. Kono
  • Journal Title: Proceedings of SPIE 6726 Pages: 6726061-8
• [Journal Article] Theoretical Study of Above-threshold dissociation on diatomic molecules by using nonresonant intense laser pulses (2007)
  • Author(s): K. Sugimori
  • Journal Title: Journal of Physical Chemistry A 111 Pages: 9417-9423
  • Peer Reviewed
• [Journal Article] Laser Control of Photoassociation in Reaction O+H->OH (2007)
  • Author(s): K. Nishikawa
  • Journal Title: AIP Conference Proceedings 963 Pages: 843-846
• [Journal Article] Exact solution of two-band superconductivity in ultrasmall grains (2007)
  • Author(s): H. Kawabe
  • Journal Title: NATO Science Series, II Mathematics, Physics and Chemistry 241 Pages: 129-139
  • Peer Reviewed
• [Journal Article] 巨大芳香族分子の量子化学的研究-フラーレン多価陽イオンの安定性とサンドイッチ型ルテニウム錯体の電子状態- (2007)
  • Author(s): 中井克典
  • Journal Title: 東北大学情報シナジーセンター大規模科学計算システム広報 SENAC 40 Pages: 31-36
• [Journal Article] 強レーザー場中の超高速分子ダイナミクスの理論 (2007)
  • Author(s): 河野 裕彦
  • Journal Title: レーザー研究 35 Pages: 691-696
  • NAID: 10019979827
  • Peer Reviewed
• [Presentation] Theoretical investigation of the electronic and nuclear dynamics of molecules in intense laser fields : H_2 and C_<60>, 237th ACS National Meeting & Exposition (2009)
  • Author(s): H. Kono, N. Niitu, H. Ikeda, M. Kanno, R. Sahnoun, Y. Fujimura, T. Kato, K. Nakai, R. Islam
  • Organizer: Attosecond Science : The Next Frontier
  • Place of Presentation: Salt Lake City, USA.
  • Year and Date: 2009-03-26
• [Presentation] Theoretical investigation of the electronic and nuclear dynamics of molecules in intense laser fields : H_2 and C_60 (2009)
  • Author(s): H. Kono
  • Organizer: 237th ACS National Meeting & Exposition, Attosecond Science : The Next Frontier
  • Place of Presentation: Salt Lake City, USA
  • Year and Date: 2009-03-26
• [Presentation] Control of the fragmentation dynamics of C_60 by intense laser pulses (2009)
  • Author(s): H. Kono
  • Organizer: COAST / CORAL Symposium on Ultrafast Intense Laser Science
  • Place of Presentation: 軽井沢、長野
  • Year and Date: 2009-03-13
• [Presentation] First-principles simulation of dynamics and control of C_60 in near-infrared intense laser fields (2008)
  • Author(s): H. Kono
  • Organizer: 28th Physical Chemistry Colloquium -Laser Chemistry and Nano Materials-
  • Place of Presentation: 東北大学、仙台
  • Year and Date: 2008-09-05
• [Presentation] New aspects of intense-field ionization of C_<60> and H_2 : Theoretical investigation by TDDFT and time-dependent multiconfiguration theory (2008)
  • Author(s): H. Kono, N. Niitu, K. Nakai, T. Kato, R. Islam
  • Organizer: 17th International Laser Physics Workshop
  • Place of Presentation: Trondheim, Norway
  • Year and Date: 2008-07-03
• [Presentation] New aspects of intense-field ionization of C_60 and H_2 : Theoretical investigation by TDDFT and time-dependent multiconfiguration theory (2008)
  • Author(s): H. Kono
  • Organizer: 17th International Laser Physics Workshop
  • Place of Presentation: Trondheim, Norway
  • Year and Date: 2008-07-03
• [Presentation] 多配置波動関数による強光子場中分子の電子状態の記述 (2008)
  • Author(s): 加藤 毅
  • Organizer: スーパーコンピューターワークショップ2008"大規模計算と分子のダイナミクス"
  • Place of Presentation: 岡崎、分子科学研究所
  • Year and Date: 2008-02-19
• [Presentation] An orbital theory for molecular dynamics in an intense laser field (2008)
  • Author(s): T. Kato
  • Organizer: COAST/CORAL Winter School on Advanced Laser Science
  • Place of Presentation: 東京、東京大学
  • Year and Date: 2008-01-14
• [Presentation] Ultrafast dynamics and control of molecules in Near-Infrared Intense Laser Fields: H_2O and C_<60> (2007)
  • Author(s): H. Kono
  • Organizer: International Symposium on Ultrafast Intense Laser Science 6
  • Place of Presentation: イタリア、ピサ市
  • Year and Date: 2007-09-26
• [Presentation] 光と分子の非線形相互作用理論の展開-近赤外から軟X線領域まで- (2007)
  • Author(s): 河野 裕彦
  • Organizer: 化学系学協会東北大会第27回物理化学コロキウム
  • Place of Presentation: 山形市、山形大学
  • Year and Date: 2007-09-22
• [Presentation] Bohm理論による分子エネルギーの近似計算 (2007)
  • Author(s): 加藤 毅
  • Organizer: 第1回分子科学討論会
  • Place of Presentation: 仙台、東北大学
  • Year and Date: 2007-09-20
• [Presentation] Theoretical study of the dynamical behaviors of molecules and living cells in laser fields (2007)
  • Author(s): H. Kono
  • Organizer: The 7th Pacific Rim Conference on Lasers and Electro-Optics
  • Place of Presentation: 韓国、ソウル市
  • Year and Date: 2007-08-28
• [Presentation] Dynamics and control of C_<60> in intense laser fields (2007)
  • Author(s): H. Kono
  • Organizer: International Symposium on Molecular Theory for Real Systems
  • Place of Presentation: 京都大学桂キャンパス
  • Year and Date: 2007-07-27
• [Presentation] Theoretical study on the dynamics of molecules in intense laser fields: from small molecules to fullerenes (2007)
  • Author(s): H. Kono
  • Organizer: 3rd Asian Symposium on Intense Laser Science
  • Place of Presentation: マレーシア、キャメロンハイランド
  • Year and Date: 2007-07-04
• [Presentation] 強い光子場中の分子ダイナミクス-水分子のクーロン爆発からC_<60>の大振幅振動まで- (2007)
  • Author(s): 河野 裕彦
  • Organizer: 第4回AMO討論会
  • Place of Presentation: 調布市、電気通信大学
  • Year and Date: 2007-06-08
• [Presentation] Ab initio molecular dynamics of highly charged fullerene cations in intense near-infrared laser fields (2007)
  • Author(s): H. Kono
  • Organizer: ICONO/LAT 2007 (International Conference on Coherent and Nonlinear Optics, International Conference on Lasers, Applications and Technologies)
  • Place of Presentation: ベラルーシ、ミンスク市
  • Year and Date: 2007-05-30
• [Presentation] Theoretical description of molecular dynamics in strong laser fields: incorporation of a multiconfiguration theory and Bohmian mechanics (2007)
  • Author(s): T. Kato
  • Organizer: International Symposium on Molecular Science of Ultrafast Electronic Dynamics
  • Place of Presentation: 仙台、東北大学
  • Year and Date: 2007-05-19
• [Presentation] 時間依存多電子波動関数の自然軌道解析 (2007)
  • Author(s): 加藤毅、山内薫、河野裕彦
  • Organizer: 第10回理論化学討論会
  • Place of Presentation: 名古屋大学、名古屋
  • Year and Date: 2007-05-14
• [Presentation] 時間依存多電子波動関数の自然軌道解析 (2007)
  • Author(s): 加藤 毅
  • Organizer: 第10回理論化学討論会
  • Place of Presentation: 名古屋、名古屋大学
  • Year and Date: 2007-05-14
• [Remarks]
  • URL: http://www.mcl.chem.tohoku.ac.jp/
• [Remarks]
  • URL: http://www.mcl.chem.tohoku.ac.jp/index-j.html