2001 年度実績報告書

化学反応素過程の動力学理論

研究課題

研究課題/領域番号	11166271
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	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
研究概要	(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。

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, 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)
[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, 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)
[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.Phys.. 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.Pichl, 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.Nakamura, 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.Modern Phys.. vol.2, Part D. 75-81 (2000)
[文献書誌] 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)
[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.Nakamura: "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 "Structure 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 and Y.Fujimura) (vol.14)"World Scientific. 215-227 (2001)

2001 年度 実績報告書

化学反応素過程の動力学理論

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, 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)

[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, 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)

[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.Phys.. 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.Pichl, 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.Nakamura, 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.Modern Phys.. vol.2, Part D. 75-81 (2000)

[文献書誌] 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)

[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.Nakamura: "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 "Structure 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 and 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)