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電子遷移を伴う多次元化学動力学理論の開発と応用

Research Project

Project/Area Number 13440182
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionOkazaki National Research Institutes

Principal Investigator

中村 宏樹  岡崎国立共同研究機構, 分子科学研究所, 教授 (10010935)

Co-Investigator(Kenkyū-buntansha) MIL'NIKOV Gennady V.  岡崎国立共同研究機構, 分子科学研究所, 助手 (00370130)
朱 超原  岡崎国立共同研究機構, 分子科学研究所, 助手 (30270466)
Project Period (FY) 2001 – 2003
Project Status Completed (Fiscal Year 2003)
Budget Amount *help
¥14,000,000 (Direct Cost: ¥14,000,000)
Fiscal Year 2003: ¥3,000,000 (Direct Cost: ¥3,000,000)
Fiscal Year 2002: ¥3,200,000 (Direct Cost: ¥3,200,000)
Fiscal Year 2001: ¥7,800,000 (Direct Cost: ¥7,800,000)
Keywords非断熱遷移 / Zhu-Nakamura理論 / 反応動力学 / 半古典力学 / レーザー制御 / Landau-Zener公式 / 多次元トンネル / Mil'nikov-Nakamura理論 / Landau-Zener理論 / Trajectory Surface Hopping法 / 化学反応
Research Abstract

3次元反応系DH_2^+ を用いて、古典軌道ホップ(TSH)法にZhu-Nakamura理論を組込んだ計算を行い、Landau-Zener公式に比べて遥に優れていることを実証した。円錐交差型及び非断熱トンネル型に対する同様の研究を行い、一般多次元系に適用出来る様にコードを一般化している。また、DH_2^+及び0(^1D)HCl系の厳密な量子動力学計算を行いメカニズムを解明した。
更に、レーザー制御との関係で位相を含めてZhu-Nakamura理論を組込んだ半古典力学的理論を構築している。これは反応動力学解明にも有効に活用出来る。
また、有効な多次元トンネル理論をエネルギー分裂と準安定状態の崩壊に対して確立した。量子化学者との協力によりマロアルデヒドに対して決定版と言える答を得ることに成功した。

Report

(3 results)
  • 2003 Annual Research Report
  • 2002 Annual Research Report
  • 2001 Annual Research Report
  • Research Products

    (68 results)

All Other

All Publications (68 results)

  • [Publications] H.Kamisaka, W.Bian, K.Nobusada, H.Nakamura: "Accurate Quantum Dynamics of Electronically Nonadiabatic Chemical Reactions in the DH2+ System"J.Chem.Phys.. 116. 654-665 (2002)

    • Related Report
      2003 Annual Research Report
  • [Publications] G.V.Mil'nikov, H.Nakamura: "Regularization of Scattering Calculations at R-Matrix poles"J.Phys.B.Atom, Molec & Opt.Phys.. 34. L791-L794 (2001)

    • Related Report
      2003 Annual Research Report
  • [Publications] C.Zhu, H.Kamisaka, H.Nakamura: "New Implementation of the Trajectory Surface Hopping Method with Use of the Zhu-Nakamura Theory II. Application to the Charge Transfer Processes in the 3D DH2+ System"J.Chem.Phys.. 116. 3234-3247 (2002)

    • Related Report
      2003 Annual Research Report
  • [Publications] P.Kolorenc, M.Cizek, J.Horacek, G.V.Mil'nikov, H.Nakamura: "Study of Dissociative Electron Attachment to HI Molecule by Using R-matrix Representation for Green's Function"Physica Scripta. 65. 328-335 (2002)

    • Related Report
      2003 Annual Research Report
  • [Publications] K.Nagaya, Y.Teranishi, H.Nakamura: "Control of Molecular Processes by a Sequence of Linearly Chirped Pulses"J.Chem.Phys.. 117. 9588-9604 (2002)

    • Related Report
      2003 Annual Research Report
  • [Publications] G.V.Mil'nikov, H.Nakamura: "Practical Implementation of the Instanton Theory, □. Decay of Metastable State Through Tunneling."J.Chem.Phys.. 117. 10081-10087 (2002)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Fujisaki, Y.Teranishi, H.nakamura: "Control of Photodissociation Branching Using the Complete Reflection Phenomenon : Application to HI Molecule"J.Theor & Comp.Chem.. 1. 245-253 (2002)

    • Related Report
      2003 Annual Research Report
  • [Publications] S.Nanbu, M.Aoyama, H.Nakamura, W.Bian, K.Tanaka: "Chemical Reactions in the O(^1D)+HCl System, I.Ab intio Global Potential Energy Surfaces for the 1^1A',2^1A',and 1^1A"States"J.Theor & Comp.Chem.. 1. 263-273 (2002)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Kamisaka, H.Nakamura, S.Nanbu, M.Aoyagi, W.Bian, K.Tanaka: "Chemical Reactions in the O(^1D)+HCl System, □.Dynamics on the Ground 11A7 State and Contribution of the Excited (11A" and 21A') states"J.Theor & Comp.Chem.. 1. 275-284 (2002)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Kamisaka, H.Nakamura, S.Nanbu, M.Aoyagi, K.Tanaka: "Chemical Reaction in the O(^1D)+HCl System, III.Quantum Dynamics on the Excited (11A" and 21A') states, Potential Energy Surfaces"J.Theor & Comp.Chem.. 1. 285-293 (2002)

    • Related Report
      2003 Annual Research Report
  • [Publications] A, Kondorskiy, H.Nakamura: "Photodissociation of H2+ and HD+ in an Intense Laser Field"Phys Rev.. A66. 053412 (2002)

    • Related Report
      2003 Annual Research Report
  • [Publications] G.V.Mil'nikov, H.Nakamura: "Calculation of Resonances in the Dtmu molecule by the R-Matrix Method"Phys Rev.. A67. 034501-1-034501-4 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] G.V.Mil'nikov, H.Nakamura: "Calculation of Resonances in a dtmu molecule by the R-Matrix Method"Phys.Rev.. A67. 034501-1-034501-4 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] G.V.Mil'nikov, K.Yagi, T.Taketsugu, H.Nakamura, K.Hirao: "Tunneling Splitting in Polyatomic Molecules : Application to Malonaldehyde"J.Chem.Phys.. 119. 10-13 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Nakamura, E A Solov'ev: "Semiclassical theory for the quantum defect function of diatomic molecules"J.Phys.. B36. 3697-3705 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Nakamura: "Analytic Solution to wave packet dynamics in a laser field : the case of linear chirp"Chem.Phys.. 295. 269-273 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] V.I.Osherov, V.G.Ushakov, H.Nakamura: "Semiclassical Theory of Nonadiabatic Transitions Between Asymptotically Degenerate States"Russ.Chem.Phys.. 22. 87-102 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] V.I.Osherov, V.G.Ushakov, H.Nakamura: "Analytical Treatment of S-P Type Collisional Resonant Excitation Transfer"Russ.Chem.Phys.. 22. 103-108 (2003)

    • Related Report
      2003 Annual Research Report
  • [Publications] P.Oloyede, G.V.Mil'nikov, H.Nakamura: "On The Determination Of Caustics"J.Theo.Comp.Chem.. Vol.3,No1. 1-9 (2004)

    • Related Report
      2003 Annual Research Report
  • [Publications] G.V.Mil'nikov, K.Yagi, T.Taketsugu, H.Nakamura, K.Hirao: "Simple and accurate method to evaluate tunneling splitting in polyatomic molecules"J.Chem.Phys.. in press.

    • Related Report
      2003 Annual Research Report
  • [Publications] A.Kondorskiy, H.Nakamura: "Semiclassical Theory of Electronically Nonadiabatic Chemical Dynamics : Incorporation of the Zhu-Nakamura Theory into the Frozen Gaussian Propagation Method"J.Chem.Phys.. in press. (2004)

    • Related Report
      2003 Annual Research Report
  • [Publications] Y.Teranishi, K.Nagaya, 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. 215-227 (2001)

    • Related Report
      2003 Annual Research Report
  • [Publications] K.nagaya, Y.Teranishi, H.Nakamura: "Selective Excitation Among Closely Lying Multi-Levels in "Laser Control and Manipulation of Molecules", edited by A.Bandrauk, R.J.Gordon, and Y.Fujimura"Amer.Chem.Soc.. 98-117 (2002)

    • Related Report
      2003 Annual Research Report
  • [Publications] H.Kamisaka, W.Bian, K.Nobusada, H.Nakamura: "Accurate Quantum Dynamics of Electronically Nonadiabatic Chemical Reactions in the DH_2^+ System"J. Chem. Phys. 116. 654-665 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] G.V.Mil'nikov, H.Nakamura: "Regularization of Scattering Calculations at R-Matrix poles"J. Phys. B. Atom., Molec & Opt. Phys. 34. L791-L794 (2001)

    • Related Report
      2002 Annual Research Report
  • [Publications] C.Zhu, H.Kamisaka, H.Nakamura: "New Implementation of the Trajectory Surface Hopping Method with Use of the Zhu-Nakamura Theory II. Application to the Charge Transfer Processes in the 3D DH_2^+ System"J. Chem. Phys. 116. 3234-3247 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] P.Kolorenc, M.Cizek, J.Horacek, G.V.Mil'nikov, H.Nakamura: "Study of Dissociative Electron Attachment to HI Molecule by Using R-matrix Representation for Green's Function"Physica Scripta. 65. 328-335 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] K.Nagaya, Y.Teranishi, H.Nakamura: "Control of Molecular Processes by a Sequence of Linearly Chirped Pulses"J. Chem. Phys. 117. 9588-9604 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] G.V.Mil'mikov, H.Nakamura: "Practical Implementation of the Instanton Theory, II. Decay of Metastable State Through Tunneling"J. Chem. Phys.. 117. 10081-10087 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] H.Fujisaki, Y.Teranishi, H.Nakamura: "Control of Photodissociation Branching Using the Complete Reflection Phenomenon : application to HI Molecule"J. Theor & Comp. Chem. 1. 245-253 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] S.Nanbu, M.Aoyagi, H.Nakamura, W.Bian, K.Tanaka: "Chemical Reactions in the O(^1D)+HCl System, I. Ab Initio Global Potential Energy Surfaces for the 1^1A',2^1A', and 1^1A"States"J. Theor. & Comp. Chem. 1. 263-273 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] H.Kamisaka, H.Nakamura, S.Nanbu, M.Aoyagi, W.Bian, K.Tanaka: "Chemical Reactions in the O(^1D)+ HCl system, II. Dynamics on the Ground 1^1A' State and Contributions of the Excited (1^1A" and 2^1A') states"J. Theor. & Comp. Chem. 1. 275-284 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] H.Kamisaka, H.Nakamura, S.Nanbu, M.Aoyagi, W.Bian, K.Tanaka: "Chemical Reactions in the O(^1D)+ HCl system, III. Quantum Dynamics on the Excited (1^1A" and 2^1A') Potential Energy Surfaces"J. Theo. & Comp. Chem. A66. 285-293 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] A.Kondorskiy, H.Nakamura: "Photodissociation of H_2^+ and HD^+ in an Intense Laser Field"Phys. Rev.. A66. 053412-053419 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] G.V.Mil'nikov, H.Nakamura: "Calculation of Resonances in the dtmu molecule by the R-Matrix Method"Phys. Rev.. A67. 34501-34504 (2003)

    • Related Report
      2002 Annual Research Report
  • [Publications] Y.Teranishi, K.Nagaya, 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. 215-227 (2001)

    • Related Report
      2002 Annual Research Report
  • [Publications] K.Nagaya, Y.Teranishi, H.Nakamura: "Selective Excitation Among Closely Lying Multi-Levels in "Laser Control and Manipulation of Molecules", edited by A. Bandrauk, R.J. Gordon, and Y. Fujimura"Amer. Chem. Soc. 98-117 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] L.Pichl, M.Hiyama, H.Nakamura: "Analytical Treatment of the K-Matrix Integral Equation in the Dynamics of Superexcited Molecules, in "Dissociative Recombination of Molecular Ions with Electrons",edited by S.L.Guberman"Kluwer Academic/Plenum Publishers. (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] H.Nakamura: "Nonadiabatic Transition : Concepts, Basic Theories and Applications"World Scientific. 388 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] H.Nakamura: "Nonadiabatic Transitions and Laser Control of Molecular Processes, in"Science of Superstrong Field Interactions ", edited by K.Nakajima and M.Deguchi"Amer. Phys. Soc. 424 (2002)

    • Related Report
      2002 Annual Research Report
  • [Publications] C.Zhu, G.V.Mil'nikov, H.Nakamura: "Semiclassical Theory of Nonadiabatic Transition and Tunneling, in "Modern Trends in Chemical Reaction Dynamics", edited by X.Yang and K.Liu"World Scientific(未定). (2003)

    • Related Report
      2002 Annual Research Report
  • [Publications] K.Nobusada, 0.I.Tolstikhin, H.Nakamura: "Quantum Reaction Dynamics of C1+FIC1→HC1+C1 : Vibrationally Nonadiabatic Reactions"J. Mol. Str. (THEOCHEM). 461-462. 137-144 (1999)

    • Related Report
      2001 Annual Research Report
  • [Publications] V.I.Osherov, H.Nakamura: "Analytic Solution of Two-State Time-Independent Coupled Schrdinger Equations in an Exponential Model"Phys. Rev. A. 59. 2486-2489 (1999)

    • Related Report
      2001 Annual Research Report
  • [Publications] G.V.Mil'nikov, 0.I.Tolstikhin, K.Nobusada, H.Nakamura: "Quantum Reaction Dynamics of Asymmetric Exoergic Heavy-Light-Heavy Systems : Cl+HBr→HCl+Br"Phys. Chem. Chem. Phys. 1. 1159-1163 (1999)

    • Related Report
      2001 Annual Research Report
  • [Publications] H.Nakamura: "Molecular Switching in a Two-Dimensional Constriction"J. Chem. Phys. 110. 10253-10261 (1999)

    • Related Report
      2001 Annual Research Report
  • [Publications] Y.Teranishi, H.Nakamura: "New way of Controlling Molecular Processes by Time-Dependent External Field"J. Chem. Phy. 111. 1415-1426 (1999)

    • Related Report
      2001 Annual Research Report
  • [Publications] K.Nobusada, H.Nakamura: "On the J-Shift Approximation in Quantum Reaction Dynamic"J. Phys. Chem. 103. 6715-6720 (1999)

    • Related Report
      2001 Annual Research Report
  • [Publications] L.Pichi, H.Nakamura, J.Horacek: "Analytical Treatment of Singular Equations in Dissociative Recombination"Comp. Phys. Comm.. 124. 1-18 (2000)

    • Related Report
      2001 Annual Research Report
  • [Publications] C.Zhu, H.Nakamura, K.Nobusada: "Electronically Adiabatic Chemical Reactions Analyzed by the Semiclassical Theory of Nonadiabatic Transition"Phys. Chem. Chem. Phys.. 2. 557-570 (2000)

    • Related Report
      2001 Annual Research Report
  • [Publications] M.Wojcik, H.Nakarnura, S.Iwata, W.Tatara: "Theoretical Study of Multidimensional Proton Tunneling in the Excited State of Tropolone"J. Chem. Phys.. 112. 6322-6328 (2000)

    • Related Report
      2001 Annual Research Report
  • [Publications] L.Pichl, V.I.Osherov, H.Nakamura: "Nonadiabatic Transitions in a Two-State Exponential Potential Model"J.Phys.A : Math Gen.. 33. 3361-3384 (2000)

    • Related Report
      2001 Annual Research Report
  • [Publications] L.Pichl, H.Nakamura, J.Horacek: "Complete Rreflection in Two-State Crossing and Non-Crossing Potential Models"J. Chem. Phys.. 113. 906-918 (2000)

    • Related Report
      2001 Annual Research Report
  • [Publications] K.Nobusada, H.Nakamura, Y.Lin, B.Ramachandran: "Quantum Reaction Dynamics of O(^3P)+HCl on a New ab initio Potential Energy Surface"J. Chem. Phys.. 113. 1018-1026 (2000)

    • Related Report
      2001 Annual Research Report
  • [Publications] K.Nagaya, Y.Teranishi, H.Nakamura: "Laser Control of Molecular Photodissociation with Use of the Complete Reflection Phenomenon"J. Chem. Phys. 113. 6197-6209 (2000)

    • Related Report
      2001 Annual Research Report
  • [Publications] K.Mitsuke, H.Nakamura: "Photo-Dynamics and Reaction Dynamics of Molecules (Satellite of ICPEAC XXI)"Comm. Atom. & Molec. Phys., Comm. Moderm Phys. vol1.2, PartD. 75-81 (2000)

    • Related Report
      2001 Annual Research Report
  • [Publications] Y.Lin, B.Ramachandran, K.Nobusada, H.Nakamura: "Quantum-Classical Correspondence in the 0(^3P)+ HCl and Cl(^2P)+OH Reactions for Total Angular Momentum J=0"J. Chem. Phys. 114. 1549-1558 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] G.Mil'nikov, H.Nakamura, J.Horacek: "Stable and Efficient Evaluation of Green's Function in Scattering"Comp. Phys. Comm.. 135. 278-292 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] O.I.Tolstikhin, V.N.Ostrovsky, H.Nakamura: "Cumulative reaction Probability and Reaction Eigenprobabilities from Time-Independent Quantum Scattering Theory"Phys. Rev. A. 63. 0402707 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] V.I.Osherov, H.Nakamura: "Nonadiabatic dynamics : Transitions between asymptotically degenerate states"Phys. Rev. A. 63. 052710 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] C.Zhu, K.Nobusada, H.Nakamur: "New Implementation of then Trajectory Surface Hopping Method with Use of the Zhu-Nakamura Theory"J. Chem. Phys.. 115. 3031-3044 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] G.V.Mil'nikov, H.Nakamura: "Practical Implementation of the Instanton Theory for the Ground State Tunneling Splitting"J. Chem. Phys.. 115. 6881-6897 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] G.V.Mil'nikov, H.Nakamura: "Use of Diabatic Basis in the Adiabatic by Sector R-Matrix Propagations Method in Time-Independent Reactive Scattering Calculations"Comp. Phys. Comm. 140. 381-398 (2001)

    • Related Report
      2001 Annual Research Report
  • [Publications] C.Zhu, H.Kamisaka, H.Nakamura: "Significant Improvement of the Trajectory Surface Hopping Method by the Zhu-Nakamura Theory"J. Chem. Phys.. 115. 11036-11039 (2001)

    • Related Report
      2001 Annual Research Report
  • [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)

    • Related Report
      2001 Annual Research Report
  • [Publications] M.Hiyama, 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)

    • Related Report
      2001 Annual Research Report
  • [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)

    • Related Report
      2001 Annual Research Report
  • [Publications] C.Zhu, Y.Teranishi, 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)

    • Related Report
      2001 Annual Research Report
  • [Publications] Y.Teranishi, K.Nagaya, H.Nakamura: "New Way of Controlling Molecular Processes by Lasers, in "Quantum Control of Molecular Reaction Dynamics", (edited by R.J.Gordon, Y.Fujimura)vol.14"World Scientific. 215-227 (2001)

    • Related Report
      2001 Annual Research Report

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Published: 2001-04-01   Modified: 2016-04-21  

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