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Reaction Dynamics in Manybody Chemical Systems---Complexity and Specificity of Chemical Dynamics and its Quantum Effects---

Research Project

Project/Area Number 10206101
Research Category

Grant-in-Aid for Scientific Research on Priority Areas (B)

Allocation TypeSingle-year Grants
Research InstitutionNagoya University

Principal Investigator

OHMINE Iwao  Nagoya University, Chemistry Department, Professor, 大学院・理学研究科, 教授 (60146719)

Co-Investigator(Kenkyū-buntansha) KANDORI Hideki  Kyoto University, Chemistry Department, Recturer, 大学院・理学研究科, 講師 (70202033)
TOMINAGA Keisuke  Kobe University, Chemistry Department, Associate Professor, 理学部, 助教授 (30202203)
KATO Shigeki  Kyoto University, Chemistry Department, Professor, 大学院・理学研究科, 教授 (20113425)
TERAJIMA Masahide  Kyoto University, Chemistry Department, Associate Professor, 大学院・理学研究科, 助教授 (00188674)
TANAKA Hideki  Okayama University, Chemistry Department, Professor, 理学部, 教授 (80197459)
YOSHIHARA Keitaro  JAIST (Japan Advanced Institute of Science and Technology), Vice President., 大学院大学, 副学長 (40087507)
IWATA Suehiro  Hiroshima University, Chemistry Department, Professor., 理学研究科, 教授 (20087505)
KAYA Koji  Institute for Molecular Science, Director, 分子科学研究所, 所長 (10004425)
住 斉  筑波大学, 物質工学系, 教授 (10134206)
岩田 末廣  岡崎国立共同研究機構, 分子科学研究所, 教授 (02008705)
Project Period (FY) 1998 – 2001
Project Status Completed (Fiscal Year 2001)
Budget Amount *help
¥29,100,000 (Direct Cost: ¥29,100,000)
Fiscal Year 2001: ¥1,500,000 (Direct Cost: ¥1,500,000)
Fiscal Year 2000: ¥9,500,000 (Direct Cost: ¥9,500,000)
Fiscal Year 1999: ¥9,100,000 (Direct Cost: ¥9,100,000)
Fiscal Year 1998: ¥9,000,000 (Direct Cost: ¥9,000,000)
KeywordsCondenced Phase / Chemical Reaction / Dynamics / Liquid Phase Reaction / Quatum Effects / Fluctuations / Complex Systems / Biomolecular Reactions / Liquid Phase Reactions / 量子液体 / 複雑化学系 / 生体高分子反応 / 化学反応ダイナミックス / 多様性 / 特異性の発現 / 超高速分光法 / 電荷移動
Research Abstract

We have investigated the molecular origin for the complexity and specificity of manybody chemical systems, such as chemical reaction dynamics in liquid phase and biomolecules. The reaction dynamics of those systems involves fluctuations and collective molecular motions. Experimental and theoretical studies have been made how to observe the most important motions leading to the specific reaction, which are imbedded in the noise of many particle random motions.. The methods were developed to deal with global nature of the potential energy surfaces(GPES) and the dynamics on this GPES. Highly nonlinear flash photolysis technique, especially in Infra-red region, was developed to deal with the phase space dynamics of the complex systems and Transient Grading technique for detect heat flow in molecular scale and in ultrafast time domain. Reactions of Bacteria rhodopsin and DNA molecules were examined to find our why the specific process always take place in biomolecular reactions. Quantum effects on vibrational relaxation and reaction dynamics were investigated for chemical reactions in hydrogen liquid.
Two international conferences in addition to five domestic conferences were held at Kyoto in 1999 and 2001.
In this year (2002) we summarize the report of whole three years activities (1998-2001) which contains more than 200 pages. Members of this research projects have been invited to many (more than 100) international conferences. More than 260 papers were published under this project. We also invited several distinguished foreign scientists to pursue the cooperative works.

Report

(6 results)
  • 2001 Annual Research Report   Final Research Report Summary
  • 2000 Annual Research Report   Final Research Report Summary
  • 1999 Annual Research Report
  • 1998 Annual Research Report
  • Research Products

    (58 results)

All Other

All Publications (58 results)

  • [Publications] M.Matsumoto, S.Saito, I.Ohmine: "Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing"Nature. (in press). (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K.Ohmiya, S.Kato: "RISM-SCF Study for the Rate Constant of S_N2 Reaction CH_3Cl+Cl^- in Aqueous Solution"Chem.Phys.Lett. 348. 75-80 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K.Ohta, Y.Naitoh, K.Tominaga, K.Yoshihara: "Excited-State Dynamics of all-trans-1,3,5,7-Octatetraene in Solution.Direct Observation of the Internal Conversion from the S2 to S1 State and Relaxation Process in the S1 State"J.Phys.Chem. A105・16. 3973-3980 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Kandori, H., Tomioka, H., Sasabe, H.: "Excited-State Dynamics of pharaonis Phoborhodopsin Probed by Femtosecond Fluorescence Spectroscopy"J.Phys.Chem.. (in press). (2002)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K.Koga, G.T.Gao, H.Tanaka, X.C.Zeng: "Formation of ordered ice nanotubes inside carbon nano tubes"Nature(London). 412. 802-805 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Masaki Sakakura, Isao Morishima, Masahide Terazima: "The structural dynamics and ligand releasing process after the photodissociation of sperm whale carboxymyoglobin"J.Phys.Chem.. B105. 10424-10434 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M. Matsumoto, S. Saito and I. Ohmine.: ""Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing""Nature. (in press). (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K. Ohmiya and S. Kato: ""RISM-SCF Study for the Rate Constant of S_N2 Reaction CH_3Cl + Cl^- in Aqueous Solution""Chem. Phys. Lett.. 348. 75-80 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K. Ohta, Y. Naitoh, K. Tominaga, and K. Yoshihara: ""Excited-State Dynamics of all-trans-1,3,5,7-Octatetraene in Solution. Direct Observation of the Internal Conversion from the S_2 to S_1 State and Relaxation Process in the S_1 State""J. Phys. Chem.. A 105 (No. 16). 3973-3980 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Kandori, H., Tomioka, H., and Sasabe, H.: ""Excited-State Dynamics of pharaonis Phoborhodopsin Probed by Femtosecond Fluorescence Spectroscopy. ""J. Phys. Chem.. (in press). (2002)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K. Koga, G. T. Gao, H. Tanaka, and X. C. Zeng.: ""Formation of ordered ice nanotubes inside carbon nano tubes. ""Nature(London). 412. 802-805 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Masaki Sakakura, Isao Morishima, Masahide Terazima: ""The structural dynamics and ligand releasing process after the photodissociation of sperm whale carboxymyoglobin""J. Phys. Chem.. B 105. 10424-10434 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] M.Matsumoto, S.Saito, I.Ohmine: "Molecular dynamics simulation of the ice nucleation and growth process leading to water freezing"Nature. (in press). (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] K.Ohmiya, S.Kato: "RISM-SCF Study for the Rate Constant of S_N2 Reaction CH_3Cl+Cl^-in Aqueous Solution"Chem. Phys. Lett.. 348. 75-80 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] K.Ohta, Y.Naitouh, K.Tominaga, K.Yoshihara: "Excited-State Dynamics of all-trans-1,3,5,7-Octatetraene in Solution. Direct Observation of the Internal Conversion from the S2 to S1-State and Relaxation Process in the S1 State"J. Phys. Chem.. A105-16. 3973-3980 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Kanndori, H., Tomioka, H., Sasabe, H.: "Excited-State Dynamics of pharaonis Phoborhodopsin Probed by Femtosecond Fluorescence Spectroscopy"J. Phys. Chem.. (in press). (2002)

    • Related Report
      2001 Annual Research Report
  • [Publications] K.Koga, G.T.Gao, H.Tanaka, X.C.Zeng.: "Formation of ordered ice nanotubes inside carbon nano tubes"Nature(London). 412. 802-805 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Masaki Sakakura, Isao Morishima., Masahide Terazima: "The structural dynamics and ligand releasing process after the photodissociation of sperm whale caoboxymyoglobin"J. Phys. Chem.. B105. 10424-10434 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Chigasa Kobayashi, Shinji Saito and Iwao Ohmine.: "Mechanism of Fast Proton Transfer in Ice ; Potential Energy Surface and Reaction Coordinate Analyses"Journal of Chemical Physics. 113. 9090-9010 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] S.Hayashi and I.Ohmine: "Proton Transfer in Bacteriorhodopsin ; Structure, Excitation and IR Spectra, and Potential Energy Surface Analyses by an ab initio QM/MM method"Journal of Physical Chemistry. B104. 10678-10691 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] H.Nakamura and S.Kato: "State Resolved Reaction Rates of the Spin-forbidden Predissociation of N2O : A Quantum Dynamic Study of the Rotational Effect"Journal of Chemical Physics. 112. 1785-1796 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] N.Yoshida and S.Kato: "Full-dimensional Quantum Dynamics Study on the Mode-specific Unimolecular Dissociation Reaction of HFCO"Journal of Chemical Physics. 112. 8006-8016 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] N.Yoshida and S.Kato: "Molecular Ornstein-Zernike Approach to the Solvent Effects on Solute Electronic Structures in Solution"Journal of Chemical Physics. 113. 4874-4884 (2000)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] K.Ohta, Y.Naitoh, K.Tominaga, and K.Yoshihara: "Excited-State Dynamics of all-trans-1,3,5,7-Octatetraene in Solution. Direct Observation of the Internal Conversion from the S2 to S1 State and Relaxation Process in the S1 State"Journal of Physical Chemistry. (印刷中). (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] S.Hayashi and I.Ohmine: " Proton Transfer in Bacteriohodopsin ; Structure. Excitation and IR Spectra, and Potential Energy Surface Analyses by an ab intitio QM/MM method"J.Phys.Chem., B. 104. 10678-10691 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] C.Kobayashi, S.Saito and I.Ohmine: " Mechanism of Fast Proton Transfer in Ice ; Potential Energy Surface and Reaction Coordinate Analyses"J.Chem.Phys.. 113. 9090-9100 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] S.Saito, M.Matsumoto, and I.Ohmine: "Water Dynamics ; Fluctuation, Relaxation and Chemical Reactions"Adv.Class.Trajec.Methods, IV, 105-151 Molecular Dynamics of Cluster, Surfaces, Liquids, and Interfaces, JAI press. (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] I.Ohmine and S.Saito: "Water Dynamics ; Fluctuation, Relaxation and Chemical Reaction in Hydrogen Bond Network Rearrangement"Acc.Chem.Res.. 32(Invited). 741-749 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] S.Kato: "Perspective on A Molecular Orbital Theory of Chemical Reactivity in Aromatic Hydrocarbons by K.Fukui, T.Yonezawa, and H.Shingu [J.Chem.Phys.20,722(1952)]"Theor.Chem.Acc.. 103. 219-220 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] N.Yoshida and S.Kato: "Molecular Ornstein-Zernike Approach to the Solvent Effects on Solute Electronic Structures in Solution"J.Chem.Phys.. 113. 4974-4984 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] H.Nakamura and S.Kato: "State Resolved Reaction Rates of the Spin-forbidden Predissociation of N_2O : A Quauntum Dynamic Study of the Rotational Effect"J.Chem.Phys.. 112. 1785-1796 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] T.Yamamoto and S.Kato: "Full-dimensional Quantum Dynamics Study on the Mode-specific Unimolecular Dissociation Reaction of HFCO"J.Chem.Phys.. 112. 8006-8016 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] K.Naka, A.Morita and S.Kato: "Solvent Electronic Polarization Effect on the Electronic Transitions in Solution : Charge Polarizable Reference Interaction Site Model Self-Consistent Field Approach"J.Chem.Phys.. 111. 481-491 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] S.Yu, Grebenschikov, C.Beck, H.Flothman, R.Schinke and S.Kato: "Unimolecular Dissociation of NO_2.I.Classical Trajectory and Statistical Calculations on a Global Potential Energy Surface"J.Chem.Phys.. 111. 619-632 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] K.Naka, A.Morita and S.Kato: "Effect of Solvent Fluctuation on the Electronic Transitions of Formaldehyde in Aqueous Solution"J.Chem.Phys.. 110. 3484-3492 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] T.Ishida, F.Hirata and S.Kato: "Thermodynamics Analysis of the Solvent Effect on Tautomeriziation of Acetylacctone : An ab initio Approach"J.Chem.Phys.. 110. 3938-3945 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] H.Nakamura and S.Kato: "Theoretical Study on the Spin-forbidden Prcdissociation Reaction of N_2O : Ab initio Potential Energy Surfaces and Quantum Dynamics Calculations"J.Chem.Phys.. 110. 9937-9947 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] T.Ishida, F.Hirata and S.Kato: "Solvation Dynamics of Benzonitrile Excited State in Polar Solvents : A Time-dependent Reference Interaction Silc Model Self-consistent Field Approach"J.Chem.Phys.. 110. 11423-11432 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] A.Morita and S.Kato: "An ab initio Analysis of Medium Perturbation on Molecular Polarizabilities"J.Chem.Phys.. 110. 11987-11998 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] K.Tominaga and H.Meakawa: "Development of Two-Dimensional Raman Spectroscopy by Higher-Order Optical Nonlinear Spectroscopy"J.Luminescence.. 87-89. 101-104 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2000 Final Research Report Summary
  • [Publications] Chigasa Kobayashi,Shiniji Saito and Iwao Ohmine.: "Mechanism of Fast Proton Transfer in Ice ; Potential Energy Surface and Reaction Coordinate Analyses"Journal of Chemical Physics. 113. 9090-9010 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] S.Hayashi and I.Ohmine: "Proton Transfer in Bacteriorhodopsin ; Structure, Excitation and IR Spectra, and Potential Energy Surface Analyses by an ab initio QM/MM method"Journal of Physical Chemistry. B 104. 10678-10691 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Nakamura and S.Kato: "State Resolved Reaction Rates of the Spin-forbidden Predissociation of N2O : A Quantum Dynamic Study of the Rotational Effect"Journal of Chemical Physics. 112. 1785-1796 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] N.Yoshida and S.Kato: "Full-dimensional Quantum Dynamics Study on the Mode-specific Unimolecular Dissociation Reaction of HFCO"Journal of Chemical Physics. 112. 8006-8016 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] N.Yoshida and S.Kato: "Molecular Ornstein-Zernike Approach to the Solvent Effects on Solute Electronic Structures in Solution"Journal of Chemical Physics. 113. 4874-4884 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] K.Ohta,Y.Naitoh,K.Tominaga,and K.Yoshihara: "Excited-State Dynamics of all-trans-1,3,5,7-Octatetraene in Solution. Direct Observation of the Internal Conversion from the S2 to S1 State and Relaxation Process in the S1 State"Journal of Physical Chemistry. (印刷中). (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] S. Saito, M. Matsumoto, I. Ohmine: "Water Dynamics ; Fluctuation, Relaxation and Chemical Reactions"4. 105-151 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] I. Ohmine and S. Saito: "Water Dynamics ; Fluctuation, Relaxation and Chemical Reactionsin Hydrogen Bond Network Rearrangement"Accounts of Chemical Research. 32. 741-749 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] T. Ishida, F. Hirata and S. Kato: "Solvation Dynamics of Benzonitrile Excited State in Polar Solvents : A Time-dependent Reference Interaciton Site Model Self-consistent Field Approach"J. Chem. Phys.. 110. 11423-11432 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] A. Morita and S. Kato: "An ab initio Analysis of Medium Perturbation on Molecular Polarizabilities"J. Chem. Phys.. 110. 11987-11998 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] K. Naka, A. Morita and S. Kato: "Solvent Electronic Polarization Effect on the Electronic Transitions in Solution : Charge Polarizable Reference Interaction Site Model Self-Consistent Field Approach"J. Chem. Phys.. 111. 481-491 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] H. Pal, H. Shirota, K. Tominaga and K. Yoshihara: "Ultrafast Intermolecular Electron Transfer from Orthomethoxyaniline to Excited Coumarin Dyes"J. Chem. Phys.. 110. 11454-11465 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] S.Saito: "Off-Resonant Fifth Order Nonlinear Response of Water and CS_2 : Analysis Based on Normal Modes." Journal of Chemical Physics. 108. 240-251 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] S.Hayashi: "Theoretical Study of Intramolecular Long-Range Electron Transfer Reactions between Porphyrin and Benzoquinon ab initio Calculations of Electronlc Coupling Element." Journal of Physical Chemistry A. 102. 2878-2887 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] A.Morita: "Molecular Dynamics Simulation with the Chargs Response Kernel:Diffusion Dynamics of Pyrazine and Pyrazinyl Radical in Methanol." Journal of Chemical Physics. 108. 6809-6818 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] T.Yamamoto: "Quantum Dynamics of Unimolecular Dissociation Reaction HFCO→HF+CO." Journal of Chemical Physics. 109. 9783-9794 (1999)

    • Related Report
      1998 Annual Research Report
  • [Publications] H.Shirota: "Substituent Effect and Deuterium Isotooe Effect of Ultrafast Intermolecular Electron Transfer:Coumarin in Electron Donating Solvent." Journal of Physical Chemistry A. 102. 3089-3102 (1998)

    • Related Report
      1998 Annual Research Report
  • [Publications] K.Tominaga: "Overtone Vibrational Dephasing of Chloroform Studied by Higher-Order Nonlinear Spectroscopy." Journal of Physical Chemistry A. 102. 4222-4228 (1998)

    • Related Report
      1998 Annual Research Report

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Published: 1998-04-01   Modified: 2016-04-21  

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