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2000 Fiscal Year Final Research Report Summary

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) YOSHIHARA Keitaro  JAIST (Japan Advanced Institute of Science and Technology), Vice President., 大学院大学, 副学長 (40087507)
TOMINAGA Keisuke  Kyoto 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)
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)
Project Period (FY) 1998 – 2001
KeywordsCondenced Phase / Chemical Reaction / Dynamics / Liquid Phase Reactions / Quatum Effects / Fluctuations / Complex Systems / Biomolecular Reactions
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, whicn 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 out vibrational relaxation and reaction dynanmics were intvestigated for clemical reactions in hydrogen liquid.
We have held two international conferences in addition to five domestic conferences. There are 70-90 attendants in each conference making stimulating discussions on the each topics provided by the project members and foreign scientists, like Profs. Schulten, Fleming, Onuchic, Brooks, Newton, and many others. Members of this research projects have been invited speakers of many (more than 100) international ccnferences. More than 200 papers were published uuder this projccl. We also invited sevral distinguished foreign scientists to pursue the cooperative works.

  • Research Products

    (22 results)

All Other

All Publications (22 results)

  • [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
  • [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
  • [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
  • [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
  • [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
  • [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
  • [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
  • [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
  • [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
  • [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
  • [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
  • [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
  • [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
  • [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
  • [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
  • [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
  • [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
  • [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
  • [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
  • [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
  • [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
  • [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

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Published: 2002-03-26  

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