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Dynamics and chaos of molecules

Research Project

Project/Area Number 11166214
Research Category

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

Allocation TypeSingle-year Grants
Review Section Science and Engineering
Research InstitutionThe Univensity of Tokyo

Principal Investigator

TAKATSUKA Kazuo  Graduate School of Arts and Sciences, Professor, 大学院・総合文化研究科, 教授 (70154797)

Co-Investigator(Kenkyū-buntansha) USHIYAMA Hiroshi  Graduate School of Arts and Sciences, Assistant Professor, 大学院・総合文化研究科, 助手 (40302814)
Project Period (FY) 1999 – 2001
Project Status Completed (Fiscal Year 2001)
Budget Amount *help
¥38,400,000 (Direct Cost: ¥38,400,000)
Fiscal Year 2001: ¥6,900,000 (Direct Cost: ¥6,900,000)
Fiscal Year 2000: ¥16,000,000 (Direct Cost: ¥16,000,000)
Fiscal Year 1999: ¥15,500,000 (Direct Cost: ¥15,500,000)
KeywordsQuantum chaos / semclassical / cluster / mesoscopic science / molecular vibration / プロトン移動 / 表面化学反応 / セルオートマトン / パターン形成 / カオス / 複雑性動力学 / 分子動力学 / 非線形力学
Research Abstract

Recently, Takatsuka [1] has proposed a modified semiclassical correlation function that is free of the annoying amplitude factor. We refer this function to the amplitude-free correlation function (AFC), which is written in terms of the Action Decomposed Function [2], AFC is composed of only what we call turn-back orbits. Calculation of the turn-back orbits is by far easier than the periodic orbits. The role of the turn-back orbits in describing a standing wave is physically understandable. As an analogy, one may think of the motion of a string, one of the ends of which is spatially fixed on a wall and the other end is shaken. If the phases of ingoing and outcoming waves reflecting at t = 0 match with each other, they should form a stationary state. Here in this talk, we numerically verify that this theory gives really accurate spectrum in a unified manner both to integrable and nonintegrable systems by showing numerically how the AFC actually reproduces the correct eigenvalues of strongly chaotic systems [3]. This epoch-making method can be readily applied to large systems that could not be quantized otherwise.

Report

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

    (39 results)

All Other

All Publications (39 results)

  • [Publications] H.Fujisaki, K.Takatsuka: "Highly Excited Vibronic Eigenfunctions in a Multimode Nonadiabatic System with Duschinsky Rotation"J. Chem. Phys.. 114. 3497-3507 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K.Takatsuka: "Variational Satistical Theory for Microcanonical Ensemble and the Linear Surprisal in Chemical Reaction dynamics"Chem. Phys. Lett.. 345. 453-460 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K.Takatsuka他: "Efficient Calculations of Classical Trajectories and Stability Matrices for Semiclassical Theory with locally analytic integrator"Chem. Phys. Lett.. 346. 169-176 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K.Takatsuka他: "Energy-and Angle-Resolved Pump-Probe Femtosecond Photoelectron Spectroscopy : Molecular Rotation"J. Chem. Phys.. 114. 7941-7950 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Fujisaki, K.Takatsuka: "Chaos Induced by Quantum Effect Due to Breakdown of the Born-Oppenheimer Nonadiabaticity"Phys. Rev. E.. 63. 066221 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K.Takatsuka: "An Amplitude-free Correlation Function Based on an Algebra for Coordinate Transformation in..."Phys. Rev. E.. 64. 016224 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K.Takatsuka他: "Semiclassical Quantization of Strongly Chaotic Vibrations in M7-like cluster"Phys. Rev. E.. 64. 056223 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Ushiyama, K.Takatsuka: "Successive Mechanism of Dopuble Proton Transfer in Formic Acid Dimer. A Classical Study"J. Chem. Phys.. 115. 5903-5912 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] 高塚 和夫: "非平衡系の科学IV 分子の複雑性とカオス"講談社サイエンティフィク. 182 (2001)

    • Description
      「研究成果報告書概要(和文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Fujisaki, and K. Takatsuka: "Highly Excited Vibronic Eigenfunctions in a Multimode Nonadiabatic System with Duschinsky Rotation"J. Chem. Phys.. 114. 3497-3507 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K. Takatsuka,: "Variational Statistical Theory for Microcanonical Ensemble and the Linear Surprisal in Chemical Reaction Dynamics"Chem. Phys. Lett.. 345. 453-460 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Ushiyama, Y. Arasaki, and K. Takatsuka: "Efficient Calculations of Classical Trajectories and Stability Matrices for Semiclassical Theory with Locally Analytic Integrator The Hulme Method Revisited"Chem. Phys. Lett.. 346. 169-176 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] Y. Arasaki, K. Takatsuka, K. Wang, and V. McKoy: "Energy- and Angle-Resolved Pump-Probe Femtosecond Photoelectron Spectroscopy : Molecular Rotation"J. Chem. Phys.. 114. 7941-7950 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Fujisaki, and K. Takatsuka: "Chaos Induced by Quantum Effect Due to Breakdown of the Born-Oppenheimer Nonadiabaticity"Phys. Rev. E.. 63. 066221-066230 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K. Takatsuka: "An Amplitude-free Correlation Function Based on an Algebra for Coordinate Transformation in Semiclassical Integrals"Phys. Rev. E.. 64. 016224-016231 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] A.Inoue-Ushiyama, and K. Takatsuka: "Semiclassical Quantization of Strongly Chaotic Vibrations in M7-like cluster"Phys. Rev. E.. 64. 056223-056237 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H. Ushiyama, and K. Takatsuka: "Successive Mechanism of Double Proton Transfer in Formic Acid Dimer. A Classical Study"J. Chem. Phys.. 115.

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] K. Takatsuka: "Molecular Complication and Chaos"Kodan-sha Scientific. 182 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
    • Related Report
      2001 Final Research Report Summary
  • [Publications] H.Fujisaki, K.Takatsuka: "Highly Excited Vibronic Eigenfunctions in a Multimode Nonadiabaitic System with Duschinsky Rotation"J. Chem. Phys.. 114. 3497-3507 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] K.Takatsuka: "Variational Statistical Theory for Microcanonical Ensemble and the Linear Surprisal in Chemical Reaction Dynamics"Chem. Phys. Lett.. 345. 453-460 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Ushiyama, T.Arasaki, K.Takatsuka: "Efficient Calculations of Classical Trajectories and Stability Matrices for Semiclassical Theory with Locally Analytic Inegrator. The Hulme..."Chem. Phys. Lett.. 346. 169-176 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Y.Arasaki, K.Takatsuka, K.Wang, V.McKoy: "Energy and Angle-Resolved Pump-Probe Femtosecond Photoelectron Spectroscopy : Molecular Rotation"J. Chem. Phys.. 114. 7941-7950 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Fujisaki, K.Takatsuka: "Chaos Induced by Quantum Effect Due to Breakdown of the Born-Oppenheimer Nonadiabaticity"Phys. Rev. E.. 63. 066221-10 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] K.Takatsuka: "Amplitude-free Correlation Function Based on an Algebra for Coordinate Transformation in Semiclassical Integrals"Phys. Rev. E.. 64. 016224-8 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] A.Inoue-Ushiyama, K.Takatsuka: "Semiclassical Quantization of Strongly Chaotic Vibrations in M7-like Cluster"Phys. Rev. E.. 64. 056223-15 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Ushiyama, K.Takatsuka: "Successive Mechanism of Double Proton Transfer in Formic Acid Dimer. A Classical Study"J. Chem. Phys.. 115. 5903-5912 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] 高塚 和夫: "非平衡系の科学IV 分子の複雑性とカオス"講談社サイエンティフィク. 182 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] Y.Arasaki,K.Takatsuka,K.Wang,and V.McKoy: "Probing Wavepacket Dynamics with Femtosecond Energy- and Angle-Resolved Photoelectron Spectroscopy."J.Electr.Spec.Rel.Phenom.. 108. 89-98 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Y.Arasaki,K.Takatsuka,K.Wang,and V.McKoy: "Femtosecond Energy- and Angle-resolved Photoelectron Spectroscopy."J.Chem.Phys.. 112. 8871-8884 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] Y.Arasaki,K.Takatsuka,K.Wang,and V.McKoy: "Probing Wavepacket Dynamcis with Femtosecond Energy-and Angle-Resolved Photoelectron Spectroscopy."Faraday Discussion, Introductory Lecture. 115. 1-15 (2000)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Fujisaki and K.Takatsuka: "Highly Excited Vibrational Eigenfunctions in a Multimode Nonadiabatic System with Duschinsky Roataion."J.Chem.Phys.. 114. 3497-3507 (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] Y.Arasaki,K.Takatsuka,K.Wang,and V.McKoy: "Energy- and Angle-Resolved Pump-Probe Femtosecond Photoelectron Spectroscopy : Molecular Rotation."J.Chem.Phys.. (in press). (2001)

    • Related Report
      2000 Annual Research Report
  • [Publications] H.Fujisaki and K.Takatsuka: "Chaos Induced by Quantum Effect Due to Breakdown of the Born-Oppenheimer Nonadiabaticity."Phys.Rev.E.. (In press).

    • Related Report
      2000 Annual Research Report
  • [Publications] K. Takatsuka: "Concept of inter-basin mixing"J. Chem. Phys.. 110. 3263-3266 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] A. Inoue-Ushiyama: "Semiclassical theory for Maslov-type wave packet"Phys. Rev. A. 59. 3256-3269 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] A. Inoue-Ushiyama: "Role of phase cancellation removing spurious states"Phys. Rev. A. 60. 112-120 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] K. Takatsuka: "Tunneling paths in multidimensional semiclassical dynamics"Phys. Rept.. 322. 347-417 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] A. Arasaki: "Femtosecond energy-and angle-resolved photoelectron"Chem. Phys. Lett.. 302. 363-374 (1999)

    • Related Report
      1999 Annual Research Report
  • [Publications] T. Yanao: "Time scale of isomerizations and isotropic inflation"Chem. Phys. Lett.. 313. 633-638 (1999)

    • Related Report
      1999 Annual Research Report

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Published: 1999-04-01   Modified: 2018-03-28  

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