2001 Fiscal Year Annual Research Report

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 Institution	Okazaki 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)	朱超原岡崎国立共同研究機構, 分子科学研究所, 助手 (30270466)
Keywords	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
Research Abstract	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。

Research Products
(27 results)

All Other

All Publications (27 results)

[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)
[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)
[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)
[Publications] H.Nakamura: "Molecular Switching in a Two-Dimensional Constriction"J. Chem. Phys. 110. 10253-10261 (1999)
[Publications] Y.Teranishi, H.Nakamura: "New way of Controlling Molecular Processes by Time-Dependent External Field"J. Chem. Phy. 111. 1415-1426 (1999)
[Publications] K.Nobusada, H.Nakamura: "On the J-Shift Approximation in Quantum Reaction Dynamic"J. Phys. Chem. 103. 6715-6720 (1999)
[Publications] L.Pichi, H.Nakamura, J.Horacek: "Analytical Treatment of Singular Equations in Dissociative Recombination"Comp. Phys. Comm.. 124. 1-18 (2000)
[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)
[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)
[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)
[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)
[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)
[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)
[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)
[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)
[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)
[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)
[Publications] V.I.Osherov, H.Nakamura: "Nonadiabatic dynamics : Transitions between asymptotically degenerate states"Phys. Rev. A. 63. 052710 (2001)
[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)
[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)
[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)
[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)
[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)
[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)
[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)
[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)
[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)

2001 Fiscal Year Annual Research Report

電子遷移を伴う多次元化学動力学理論の開発と応用

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)

Research Products

[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)

[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)

[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)

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

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

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

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

[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)

[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)

[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)

[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)

[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)

[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)

[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)

[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)

[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)

[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)

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

[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)

[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)

[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)

[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)

[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)

[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)

[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)

[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)

[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)

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