2001 年度実績報告書

電子遷移を伴う多次元化学動力学理論の開発と応用

研究課題

研究課題/領域番号	13440182
研究機関	岡崎国立共同研究機構
研究代表者	中村宏樹岡崎国立共同研究機構, 分子科学研究所, 教授 (10010935)
研究分担者	朱超原岡崎国立共同研究機構, 分子科学研究所, 助手 (30270466)
キーワード	非断熱遷移 / Landau-Zener理論 / Zhu-Nakamura理論 / Trajectory Surface Hopping法 / 化学反応 / 反応動力学
研究概要	現実の化学及び生物系における電子的非断熱反応の重要性に鑑み、大きな系に適用可能な半古典論をZhu-Nskamura理論を用いて開発する研究を行った。先ず、最も簡単な手法であるTSH(Trajectory Surface Hopping)法にZhu-Nakamura理論の非断熱遷移確率公式を組み込み、3次元のDH_<2^+>反応系に応用し、旧来のLandau-Zener公式を用いるものと比べて遥かに優れていることを実証した。広いエネルギー範囲に亘って、また、広い初期振動状態に対して、量子力学的な厳密計算と比較して大変良く働くことをが示された。初期振動状態が低い場合に、Landau-Zener理論では反応確率が低エネルギーでゼロになってしまうが、我々の理論では量子力学計算を再現している。しかも、Landau-Zener理論との差が高エネルギーでもなくならず、エネルギーの全域に亘ってLandau-Zener理論が駄目であるのに対して我々の理論は良く働くことが分かった。

研究成果

(27件)

すべてその他

すべて文献書誌 (27件)

[文献書誌] 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)
[文献書誌] 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)
[文献書誌] 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)
[文献書誌] H.Nakamura: "Molecular Switching in a Two-Dimensional Constriction"J. Chem. Phys. 110. 10253-10261 (1999)
[文献書誌] Y.Teranishi, H.Nakamura: "New way of Controlling Molecular Processes by Time-Dependent External Field"J. Chem. Phy. 111. 1415-1426 (1999)
[文献書誌] K.Nobusada, H.Nakamura: "On the J-Shift Approximation in Quantum Reaction Dynamic"J. Phys. Chem. 103. 6715-6720 (1999)
[文献書誌] L.Pichi, H.Nakamura, J.Horacek: "Analytical Treatment of Singular Equations in Dissociative Recombination"Comp. Phys. Comm.. 124. 1-18 (2000)
[文献書誌] 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)
[文献書誌] 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)
[文献書誌] 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)
[文献書誌] L.Pichl, H.Nakamura, J.Horacek: "Complete Rreflection in Two-State Crossing and Non-Crossing Potential Models"J. Chem. Phys.. 113. 906-918 (2000)
[文献書誌] 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)
[文献書誌] 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)
[文献書誌] 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)
[文献書誌] 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)
[文献書誌] G.Mil'nikov, H.Nakamura, J.Horacek: "Stable and Efficient Evaluation of Green's Function in Scattering"Comp. Phys. Comm.. 135. 278-292 (2001)
[文献書誌] 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)
[文献書誌] V.I.Osherov, H.Nakamura: "Nonadiabatic dynamics : Transitions between asymptotically degenerate states"Phys. Rev. A. 63. 052710 (2001)
[文献書誌] 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)
[文献書誌] 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)
[文献書誌] 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)
[文献書誌] 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)
[文献書誌] 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)
[文献書誌] 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)
[文献書誌] 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)
[文献書誌] 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)
[文献書誌] 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)

2001 年度 実績報告書

電子遷移を伴う多次元化学動力学理論の開発と応用

研究代表者

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

研究成果

[文献書誌] 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)

[文献書誌] 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)

[文献書誌] 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)

[文献書誌] H.Nakamura: "Molecular Switching in a Two-Dimensional Constriction"J. Chem. Phys. 110. 10253-10261 (1999)

[文献書誌] Y.Teranishi, H.Nakamura: "New way of Controlling Molecular Processes by Time-Dependent External Field"J. Chem. Phy. 111. 1415-1426 (1999)

[文献書誌] K.Nobusada, H.Nakamura: "On the J-Shift Approximation in Quantum Reaction Dynamic"J. Phys. Chem. 103. 6715-6720 (1999)

[文献書誌] L.Pichi, H.Nakamura, J.Horacek: "Analytical Treatment of Singular Equations in Dissociative Recombination"Comp. Phys. Comm.. 124. 1-18 (2000)

[文献書誌] 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)

[文献書誌] 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)

[文献書誌] 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)

[文献書誌] L.Pichl, H.Nakamura, J.Horacek: "Complete Rreflection in Two-State Crossing and Non-Crossing Potential Models"J. Chem. Phys.. 113. 906-918 (2000)

[文献書誌] 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)

[文献書誌] 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)

[文献書誌] 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)

[文献書誌] 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)

[文献書誌] G.Mil'nikov, H.Nakamura, J.Horacek: "Stable and Efficient Evaluation of Green's Function in Scattering"Comp. Phys. Comm.. 135. 278-292 (2001)

[文献書誌] 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)

[文献書誌] V.I.Osherov, H.Nakamura: "Nonadiabatic dynamics : Transitions between asymptotically degenerate states"Phys. Rev. A. 63. 052710 (2001)

[文献書誌] 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)

[文献書誌] 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)

[文献書誌] 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)

[文献書誌] 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)

[文献書誌] 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)

[文献書誌] 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)

[文献書誌] 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)

[文献書誌] 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)

[文献書誌] 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)

2001 年度実績報告書

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