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2000 Fiscal Year Final Research Report Summary

Theoretical Studies of Nonadiabatic Transitions and Chemical Dynamical Problems

Research Project

Project/Area Number 10440179
Research Category

Grant-in-Aid for Scientific Research (B).

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionInstitute for Molecular Science

Principal Investigator

NAKAMURA Hiroki  Institute for Molecular Science, Professor, 分子科学研究所, 教授 (10010935)

Co-Investigator(Kenkyū-buntansha) NOBUSADA Katsuyuki  Hokkaido University, Research Associate, 理学部, 助手 (50290896)
ZHU Chaoyuan  Institute for Molecular Science, Professor, 分子科学研究所, 助手 (30270466)
Project Period (FY) 1998 – 2000
Keywordsnonadiabatic transition / Zhu-Nakamura theory / Landau-Zener model / Rosen-Zener model / Chemical reaction / laser control / Semiclassical theory / Complete reflection phenomenon
Research Abstract

(1) Quantum dynamics of hydrogen transfer reactions
Using our own hyperspherical elliptic coordinates, we could conceptualize the hydrogen transfer reactions as vibrationally nonadiabatic transitions along the potential ridge line. Furthermore, it was demonstrated that these transitions can be treated by the Zhu-Nakamura theory analytically to reproduce the cumulative reaction probabilities.
(2) Development of basic theories of nonadiabatic transitions
Exact analytical solutions of some special exponential models and more general semiclassical solutions have successfully formulated. A new type of nonadiabatic transition has also been found. This is a transition between asymptotically degenarate states.
(2) Diabatically avoided crossing (DAC) model and complete reflection phenomenon
Analytical solutions have been obtained for the DAC model and also an interesting complete reflection phenomenon has been found in this model and the case of two crossings.
(4) Applications of the Zhu-Nakamura theory to electronically nonadiabatic reactions
By incorporating the Zhu-Nakamura theory into the trajectory surface hopping method, it was shown that we can deal with electronically nonadiabatic reactions accurately.
(5) Laser control of molecular processes
We have proposed a new way of controlling molecular processes by sweeping laser frequency, and successfully applied to various processes.

  • Research Products

    (62 results)

All Other

All Publications (62 results)

  • [Publications] O.I.Tolstkhin,V.N.Ostrovsky,and H.Nakamura: "Cumulative Reaction Probability without Absorbing Potentials"Phys.Rev.Lett.. 80. 41-44 (1998)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] V.I.Osherov,V.G.Ushakov,and H.Nakamura: "Semiclassical Theory of Nonadiabatic Transitions in a Two-State Exponential Model"Phys.Rev A.. 57. 2672-2682 (1998)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] O.I.Tolstikhin and H.Nakamura: "Hypersphesical Elliptic Coordinates for the Theory of Light Atom Transfer Reactions in Atom-Diatom Collisions"J.Chem.Phys.. 108. 8899-8921 (1998)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Nobusada,O.I.Tolstikhin,and H.Nakamura: "Quantum Mechanical Elucidation of Reaction Mechanisms of Heavy-Light-Heavy Systems : Role of Potential Ridge"J.Chem.Phys.. 108. 8922-8930 (1998)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] G.V.Mil'nikov,C.Zhu,H.Nakamura and V.I.Osherov: "Semiclassical Treatment of Resonances in the Collinear O+HO Exchange Reaction"Chem.Phys.Lett.. 293. 448-454 (1998)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] C.Zhu and H.Nakamura: "Improvement of the Adiabatic Phase Integral for the Landau-Zener Type Curve Crossing"J.Chem.Phys.. 109. 4689 (1998)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] O.I.Tolstikhin,V.N.Ostrovsky,and H.Nakamura: "Siegert Pseudo-State Formulation of Scattering Theory : One-Channel Case"Phys.Rev.A. 58. 2077-2096 (1998)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] V.N.Ostrovsky and H.Nakamura: "Patterns of Time-Propagation on the Grid of Potential Curves"Phys.Rev.A. 58. 4293-4299 (1998)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] Y.Teranishi and H.Nakamura: "Control of Time-Dependent Nonadiabatic Processes by an External Field"Phys.Rev.Lett.. 81. 2032-2035 (1998)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Nobusada,O.I.Tolstikhin,and H.Nakamura: "Quantum Reaction Dynamics of Heavy-Light-Heavy Systems : Reduction of the Number of Potential Cerves and Transition at Avoided Crossings"J.Phys.Chem.. 102. 9445-9453 (1998)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Nobusada,O.I.Tolstikhin,and H.Nakamura: "Quantum Reaction Dynamics of Cl+HCl→HCl+Cl : Vibrationally Nonadiabatic Reactions"J.Mol.Str. (THEOCHEM). 461-462. 137-144 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] V.I.Osherov and H.Nakamura: "Analytic Solution of Two-State Time-Independent Coupled Schrdinger Equations in an Exponential Model"Phys.Rev.A. 59. 2486-2489 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] G.V.Mil'nikov,O.I.Tolstikhin,K.Nobusada,and H.Nakamura: "Quantum Reaction Dynamics of Asymmetric Exoergic Heavy-Light-Heavy Systems : Cl+HBr→HCl+Br,"Phys.Chem.Chem.Phys.. 1. 1159-1163 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Nakamura: "Molecular Switching in a Two-Dimensional Constriction"J.Chem.Phys.. 110. 1025-1026 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] Y.Teranishi and H.Nakamura: "New way of Controlling Molecular Processes by Time-Dependent External Fields "J.Chem.Phys.. 111. 1415-1426 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Nobusada and H.Nakamura: "On the J-Shift Approximation in Quantum Reaction Dynamics"J.Phys.Chem. 103. 6715-6720 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] L.Pichl,H.Nakamura,and J.Horacek: "Analytical Treatment of Singular Equations in Dissociative Recombination"Comp.Phys.Comm.. 124. 1-18 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] C.Zhu,H.Nakamura,and K.Nobusada: "Electronically Adiabatic Chemical Reactions Analyzed by the Semiclassical Theory of Nonadiabatic Transition"Phys.Chem.Chem.Phys.. 2. 557-570 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M.Wojcik,H.Nakamura,S.Iwata,and W.Tatara: "Theoretical Study of Multidimensional Proton Tunneling in the Excited State of Tropolone"J.Chem.Phys.. 112. 6322-6328 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] L.Pichl,V.I.Osherov,and H.Nakamura: "Nonadiabatic Transitions in a Two-State Exponential Potential Model"J.Phys.A : Math.Gen.. 33. 3361-3384 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] L.Pichl,H.Nakamura,and J.Horacek: "Complete Rreflection in Two-State Crossing and Non-Crossing Potential Models"J.Chem.Phys.. 113. 906-918 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Nobusada,H.Nakamura,Y.Lin and B.Ramachandran: "Quantum Reaction Dynamics of O(^3P)+HCl on a New ab initio Potential Energy Surface"J.Chem.Phys.. 113. 1018-1026 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Nagaya,Y.Teranishi,and H.Nakamura: "Laser Control of Molecular Photodissociation with Use of the Complete Reflection Phenomenon"J.Chem.Phys.. 113. 6197-6209 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] Y.Lin,B.Ramachandran,K.Nobusada,and H.Nakamura: "Quantum-Classical Correspondence in the O(^3P) + HCl and Cl(^2P)+OH Reactions for Total Angular Momentum J=0"J.Chem.Phys.. 114. 1549-1558 (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Nakamura: "Nonadiabatic Transitions at Potential Curve Crossings and New Mechanism of Molecular Switching,"J.Korean Phys.Soc.. 32. 332-337 (1998)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] K.Mitsuke and H.Nakamura: "Photo-Dynamics and Reaction Dynamics of Molecules (Satellite of ICPEAC XXI)"Comm.Atom.& Molec.Phys., Comm.Modern Phys. vol.2、Part D. 75-81 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Nakamura: "Chemical Reaction Dynamics and Potential Ridge-Beyond the Transition State in "The Transition State-A Theoretical Approach", edited by T.Fueno"Kohdansha and John Wiley & Sons,. 193-215 (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] M.Hiyama and H.Nakamura: "Characteristics and Dynamics of Superexcited States of Diatomic Molecules in "Strucutre and Dynamics of Electronic Excited States", edited by J.Laane, H.Takahashi, and.Bandrauk"Springer-Verlag. 296-315. (1999)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] H.Nakamura: "Complete Solutions of the Landau-Zener-Stueckelberg Curve Crossing Problems, and Their Generalizations and Applications, XXI-ICPEAC Invited Papers, edited by Y.Itikawa et al."American Institute of Physics. 495-509 (2000)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] C.Zhu,Y.Teranishi and H.Nakamura: "Nonadiabatic Transitions due to Curve Crossings : Complete Solutions of the Landau-Zener-Stueckelberg Curve Crossing Problems and Their Applications"Advances in Chemical Physics. 127-233 (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] Y.Teranishi,K.Nagaya,and H.Nakamura: "New Way of Controlling Molecular Processes by Lasers, in "Quantum Control of Molecular Reaction Dynamics", (edited by R.J.Gordon and Y.Fujimura)"World Scientific(in press). (2001)

    • Description
      「研究成果報告書概要(和文)」より
  • [Publications] O.I.Tolstkhin, V.N.Ostrovsky, and H.Nakamura: "Cumulative Reaction Probability without Absorbing Potentials"Phys.Rev.Lett.. 80. 41-44 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] V.I.Osherov, V.G.Ushakov, and H.Nakamura: "Semiclassical Theory of Nonadiabatic Transitions in a Two-State Exponential Model"Phys.Rev A. 57. 2672-2682 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] O.I.Tolstikhin and H.Nakamura: "Hypersphesical Elliptic Coordinates for the Theory of Light Atom Transfer Reactions in Atom-Diatom Collisions"J.Chem.Phys.. 108. 8899-8921 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Nobusada, O.I.Tolstikhin, and H.Nakamura: "Quantum Mechanical Elucidation of Reaction Mechanisms of Heavy-Light-Heavy Systems : Role of Potential Ridge"J.Chem.Phys.. 108. 8922-8930 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] G.V.Mil'nikov, C.Zhu, H.Nakamura and V.I.Osherov: "Semiclassical Treatment of Resonances in the Collinear O+HO Exchange Reaction"Chem.Phys.Lett.. 293. 448-454 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] C.Zhu and H.Nakamura: "Improvement of the Adiabatic Phase Integral for the Landau-Zener Type Curve Crossing"J.Chem.Phys.. 109. 4689 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] O.I.Tolstikhin, V.N.Ostrovsky, and H.Nakamura: "Siegert Pseudo-State Formulation of Scattering Theory : One-Channel Case"Phys.Rev.A. 58. 2077-2096 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] V.N.Ostrovsky and H.Nakamura: "Patterns of Time-Propagation on the Grid of Potential Curves"Phys.Rev.A. 58. 4293-4299 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Y.Teranishi and H.Nakamura: "Control of Time-Dependent Nonadiabatic Processes by an External Field"Phys.Rev.Lett.. 81. 2032-2035 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Nobusada, O.I.Tolstikhin, and H.Nakamura: "Quantum Reaction Dynamics of Heavy-Light-Heavy Systems : Reduction of the Number of Potential Cerves and Transition at Avoided Crossings"J.Phys.Chem.. 102. 9445-9453 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Nobusada, O.I.Tolstikhin, and H.Nakamura: "Quantum Reaction Dynamics of Cl+HCl→HCl+Cl : Vibrationally Nonadiabatic Reactions"J.Mol.Str.(THEOCHEM). 461-462. 137-144 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] V.I.Osherov and H.Nakamura: "Analytic Solution of Two-State Time-Independent Coupled Schrdinger Equations in an Exponential Model"Phys.Rev.A. 59. 2486-2489 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] G.V.Mil'nikov, O.I.Tolstikhin, K.Nobusada, and H.Nakamura: "Quantum Reaction Dynamics of Asymmetric Exoergic Heavy-Light-Heavy Systems : Cl+HBr→HCl+Br"Phys.Chem.Chem.Phys.. 1. 1159-1163 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakamura: "Molecular Switching in a Two-Dimensional Constriction"J.Chem.Phys.. 110. 10253-10261 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Y.Teranishi and H.Nakamura: "New way of Controlling Molecular Processes by Time-Dependent External Fields"J.Chem.Phys.. 111. 1415-1426 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Nobusada and H.Nakamura: "On the J-Shift Approximation in Quantum Reaction Dynamics"J.Phys.Chem.. 103. 6715-6720 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] L.Pichl, H.Nakamura, and J.Horacek: "Analytical Treatment of Singular Equations in Dissociative Recombination"Comp.Phys.Comm.. 124. 1-18 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] C.Zhu, H.Nakamura, and K.Nobusada: "Electronically adiabatic chemical reactions analyzed by the semiclassical theory of nonadiabatic transition"Phys.Chem.Chem.Phys. 2. 557 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M.Wojcik, H.Nakamura, S.Iwata, and W.Tatara: "Theoretical study of multidimensional proton tunneling in the excited state of tropolone"J.Chem.Phys.. (in press). (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] L.Pichl, V.I.Osherov, and H.Nakamura: "Nonadiabatic Transitions in a Two-State Exponential Potential Model"J.Phys.A : Math.Gen. 33. 3361-3384 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] L.Pichl, H.Nakamura, and J.Horacek: "Complete Rreflection in Two-State Crossing and Non-Crossing Potential Models"J.Chem.Phys.. 113. 906-918 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Nobusada, H.Nakamura, Y.Lin and B.Ramachandran: "Quantum Reaction Dynamics of O(^3P)+HCl on a New ab initio Potential Energy Surface"J.Chem.Phys.. 113. 1018-1026 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Nagaya, Y.Teranishi, and H.Nakamura: "Laser Control of Molecular Photodissociation with Use of the Complete Reflection Phenomenon"J.Chem.Phys.. 113. 6197-6209 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Y.Lin, B.Ramachandran, K.Nobusada, and H.Nakamura: "Quantum-Classical Correspondence in the O(^3P)+HCl and Cl(^2P)+OH Reactions for Total Angular Momentum J=O"J.Chem.Phys.. 114. 1549-1558 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakamura: "Nonadiabatic Transitions at Potential Curve Crossings and New Mechanism of Molecular Switching"J.Korean Phys.Soc. 32. 332-337 (1998)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] C.Zhu, Y.Teranishi and H.Nakamura: "Nonadiabatic Transitions due to Curve Crossings : Complete Solutions of the Landau-Zener-Stueckelberg Curve Crossing Problems and Their Applications"Advances in Chemical Physics. 117. 127-233 (2001)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] Y.Teranishi, K.Nagaya, and H.Nakamura: "New Way of Controlling Molecular Processes by Lasers, in "Quantum Control of Molecular Reaction Dynamics", (edited by R.J.Gordon and Y.Fujimura)"World Scientific. (in press). (2001)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] K.Mitsuke and H.Nakamura: "Photo-Dynamics and Reaction Dynamics of Molecules (Satellite of ICPEAC XXI)"Comm.Atom. & Molec.Phys.Comm.Modern Phys.. vol.2, Part D. 75-81 (2000)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakamura: "Chemical Reaction Dynamics and Potential Ridge -Beyond the Transition State in "The Transition State -A Theoretical Approach", edited by T.Fueno"Kohdansha and John Wiley & Sons. 193-215 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] M.Hiyama and H.Nakamura: "Characteristics and Dynamics of Superexcited States of Diatomic Molecules in "Strucutre and Dynamics of Electronic Excited States", edited by J.Laane, H.Takahashi, and A.Bandrauk"Springer-Verlag. 296-315 (1999)

    • Description
      「研究成果報告書概要(欧文)」より
  • [Publications] H.Nakamura: "Complete Solutions of the Landau-Zener-Stueckelberg Curve Crossing Problems, and Their Generalizations and Applications, XXI-ICPEAC Invited Papers, edited by Y.Itikawa et al."American Institute of Physics. 495-509 (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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