2003 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)	MIL'NIKOV Gennady V. 岡崎国立共同研究機構, 分子科学研究所, 助手 (00370130)
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
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。

Research Products
(23 results)

All Other

All Publications (23 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)
[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)
[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)
[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)
[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)
[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)
[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)
[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)
[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)
[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)
[Publications] A, Kondorskiy, H.Nakamura: "Photodissociation of H2+ and HD+ in an Intense Laser Field"Phys Rev.. A66. 053412 (2002)
[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)
[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)
[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)
[Publications] H.Nakamura, E A Solov'ev: "Semiclassical theory for the quantum defect function of diatomic molecules"J.Phys.. B36. 3697-3705 (2003)
[Publications] H.Nakamura: "Analytic Solution to wave packet dynamics in a laser field : the case of linear chirp"Chem.Phys.. 295. 269-273 (2003)
[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)
[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)
[Publications] P.Oloyede, G.V.Mil'nikov, H.Nakamura: "On The Determination Of Caustics"J.Theo.Comp.Chem.. Vol.3,No1. 1-9 (2004)
[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.
[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)
[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)
[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)

2003 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] 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)

[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)

[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)

[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)

[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)

[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)

[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)

[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)

[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)

[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)

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

[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)

[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)

[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)

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

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

[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)

[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)

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

[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.

[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)

[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)

[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)

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