2001 Fiscal Year Annual Research Report

化学反応素過程の動力学理論

Research Project

Project/Area Number	11166271
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	反応動力学 / 非断熱遷移 / 多次元トンネル / Zhu-Nakamura理論 / ポテンシャルリッジ / インスタントン
Research Abstract	(1)反応の量子動力学:水素原子移行の反応動力学においてポテンシャルリッジ概念を定義することに成功し、反応機構を解明した。更に、電子的に非断熱な反応を解明する為のプログラム開発を行いDH_2^+系の計算を実行し、反応機構を解明した。他の電子的非断熱反応の研究を系統的に始められる状況となった。O(^1D)HClがその一例である。 (2)Zhu-Nakamura理論に基づく半古典論の開発:Trajectory Surface Hopping法に我々の理論を組み込み、電子的非断熱反応を簡便に取り扱える処方を開発した。DH_2^+系に応用し、上記の量子力学的厳密計算と比較して理論の有効性を実証した。従来の理論では、取り扱えない過程をも見事に扱うことが出来る。 (3)レーザーによる分子過程の制御:光の衣を着た状態の間の非断熱遷移を制御することによって分子過程を制御するという我々の新しい理論(Teranshi-Nakamura理論)を更に発展させ、線形チャ・プのパルスを用いて同じ事が出来ることを示した。近接準位間の選択的励起や分子の電子励起状態の完全励起等に応用し有用性を示した。 (4)多次元トンネルの新理論:インスタントン理論を基礎として任意自由度の二重井戸におけるエネルギー分裂に適用出来る一般論を構築した。21自由度のマロンアルデヒドに適用してその有効性を実証した。

Research Products
(27 results)

All Other

All Publications (27 results)

[Publications] K.Nobusada, O.I.Tolstikhin, H.Nakamura: "Quantum Reaction Dynamics of Cl+HCl → HCl+Cl : 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, O.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.Phys.. 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.Pichl, 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.Nakamura, 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.Modern Phys.. vol.2, Part D. 75-81 (2000)
[Publications] Y.Lin, B.Ramachandran, K.Nobusada, 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)
[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.Nakamura: "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 "Structure 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 and Y.Fujimura) (vol.14)"World Scientific. 215-227 (2001)

2001 Fiscal Year Annual Research Report

化学反応素過程の動力学理論

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, O.I.Tolstikhin, H.Nakamura: "Quantum Reaction Dynamics of Cl+HCl → HCl+Cl : 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, O.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.Phys.. 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.Pichl, 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.Nakamura, 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.Modern Phys.. vol.2, Part D. 75-81 (2000)

[Publications] Y.Lin, B.Ramachandran, K.Nobusada, 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)

[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.Nakamura: "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 "Structure 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 and 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)