1994 Fiscal Year Annual Research Report

化学反応の動力学理論

Research Project

Project/Area Number	04243105
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)	山下晃一東京大学, 工学部, 助教授 (40175659) 松澤通生電気通信大学, 電気通信学部, 教授 (10010943) 藤村勇一東北大学, 理学部, 助教授 (90004473) 立花明知京都大学, 工学部, 講師 (40135463) 高塚和夫名古屋大学, 大学院・人間情報学研究所, 教授 (70154797)
Keywords	非断熱遷移 / 反応動力学 / 超励起状態 / 大振幅振動 / レーザー誘起動力学 / 振電相互作用 / 高励起振動状態 / 超球座標法
Research Abstract	以下に述べる通り幅広い分野において多くの実績があげられた。 (1)一般曲線ポテンシャルに適用出来る一次元非断熱遷移理論を完成(中村)。 (2)原子移行反応の量子力学的厳密解用計算コードを完成しO_+HCI等の反応機構を解明した(中村)。 (3)多次元トンネルにおける振動励起の効果を解明した(中村)。 (4)解離反応に対する理論的手法を開発し、各種配置に対してその有効性を示した。(崎本)。 (5)弱いカオス系の量子化条件と単分子スペクトルへの発現の解明(高塚)。 (6)ダイナミカルトンネリング理論及び固有値問題新解法の開発(高塚)。 (7)分子内構造転移反応の解析及び光電子脱離遷移状態分光理論の定式化(高塚)。 (8)電子相関に基づく振電相互作用におけるLewis電子対前駆的生成の解析(立花)。 (9)開発した量子動力学制御理論をHFの解離に適用し、その効率を調べた(藤村)。 (10)リューヴィル空間での量子動力学制御理論及び非断熱反応制御理論の展開(藤村)。 (11)陽子、反陽子及び多価イオンとHe及びH^-の衝突による2電子励起過程の解明(松沢)。 (12)O_3及びOCSの光解離ダイナッミクスと遷移状態分光の解析(山下)。

Research Products
(40 results)

All Other

All Publications (40 results)

[Publications] K.Moribayasi: "Constant Centrifugal Potential Approximation for Atom-Diatom Chemical Reaction Dynamics" J.Chem.Phys.100. 4284-4293 (1994)
[Publications] S.Takada: "WKB Theory of Tunneling between Tori" Prog.Theor.Phys.Suppl.116. 295-301 (1994)
[Publications] K.Someda: "Overlapping-Resonance Scattering and Statistical Theory of Unimolecular Decomposition" Prog.Theor.Phys.Suppl.116. 443-450 (1994)
[Publications] K.Someda: "Systematics of the Average Resonance Widths in Overlapping Resonance-scattering and its Connection with the RRKM Theory" Chem.Phys.187. 195-209 (1994)
[Publications] C.Zhu: "The Two-state Linear Curve Crossing Problems Revisited:IV.The Best Analytical Formulas for Scattering Matrices" J.Chem.Phys.101. 4855-4866 (1994)
[Publications] K.Someda: "Decoupling Surface analysis of Cl+Cl_2 Reaction Embedded in Ar_<52> Cluster," Bull.Chem.Soc.Japan. 67. 2659-2664 (1994)
[Publications] C.Zhu: "Theory of Nonadiabatic Transition for General Two-State Curve Crossin Problems.I.Nonadiabatic Tunneling Case" J.Chem.Phys. 101. 10630-10647 (1994)
[Publications] K.Tsuda: "Quantum Dynamics of the Mu+H_2 and Mu+D_2 Reactions" Chem.Phys.Lett.231. 439-443 (1994)
[Publications] K.Someda: "Competition between Intermolecular Vibrational Energy Redistribution and Unimolecular Dissociation:A Scattering Theoretical Point of View" Laser Chemistry. 15. 145-156 (1995)
[Publications] S.Takada: "Effects of Vibrational Excitation on Multidimensional Tunneling:General Study and Proton Tunneling in Tropolone" J.Chem.Phys.(in press).
[Publications] H.Nakamura: "Characteristics and dynamics of superexited states of molecules" J.Chinese.Chem.Soc. special issue. (in press).
[Publications] K.Sakimoto: "Quantum mechanical calculations of collinear reactive collisions at energies above the dissociation threshold" J.Chem.Phys.100. 1171-1178 (1994)
[Publications] K.Sakimoto: "Quantum-mechanical calculations of the collinear rearrangement reaction He+H_2^+->HeH^++H at energies up to the dissociation threshold" Chem.Phys.Letters. 226. 227-334 (1994)
[Publications] K.Sakimoto: "Quantum mechanical study of collosion-induced dissociation for atom-Diatom reactive systems:on the scattering boundary condition" Chem.Phys.Letters. 228. 323-328 (1994)
[Publications] K.Nobusada: "A close-couplong study of collision-induced-dissociation in He+H_2" Chem.Phys.Letters. (in press).
[Publications] K.Takatsuka: "A Quantization condition and Energy shift for Weak Chaos" Prog.Theoret.Phys. 91. 421-435 (1994)
[Publications] K.Takatsuka: "Nonlinear Dynamics in Coupled Fuzzy Control Systems.I.Coherence and Chaos-Frustration in Triangle Configuration" Physica D. (in press).
[Publications] A.Tachibana: "Electron-Pair Potential in the Doped C_<60> Superconductors" Fullerene science and Technology. 2. 107-119 (1994)
[Publications] A.Tachibana: "Ab Initio Study of Anionic Polymerization:Initiation Reactions of Carbosilane Polymer" J.Chem.Phys.98. 9470-9476 (1994)
[Publications] J.Ohsita: "Silicon-Carbon Unsaturated Compounds.XL VIII.Synthesis and Reactions of Silicon Analogs of Lithium Enolates" Journal of Organometallic Chemistry. 473. 15-17 (1994)
[Publications] A.Tachibana: "Local Model Calculation for Fluorination Process in Thermal Etching of Si.II.Calculation for a Larger System" Trends in Inorganic Chemistry. 3. 553-558 (1994)
[Publications] A.Tachibana: "Wannier Analysis of the Cooper Pairing Force" Int.J.Quant.Chem.49. 625-637 (1994)
[Publications] S.Kawauchi: "Molecular Structures and Relative Stability of SiH_2N_2 and CH_2N_2 Isomers" J.Mol Struc.310. 255-267 (1994)
[Publications] A.Tachinaba: "Reaction Holonomy and the Geometric Phase of Quantum Evolution in Chemical Reaction Systems" J.Mol Struc.310. 1-11 (1994)
[Publications] A.Tachinaba: "Quantum Chemical Study of SiC Formation Process in Plasma Enhanced Chemical Vapor Deposition System" J.Mol Struc.313. 121-128 (1994)
[Publications] A.Tachibana: "String Model of Chemical Reactions" Conceptual Trends in Quantum Chemistry. 101-118 (1994)
[Publications] 立花明知: "超伝導体では本当に電子がペアになって動いているのか" 化学. 49(10). 698-700 (1994)
[Publications] M.Sugawara: "Control of Quantum Dynamic by Locally Optimized Laser Field.Application to a Ring Puckering Isomerization." J.Chem.Phys.100. 5646-5655 (1994)
[Publications] M.Sugawara: "Control of Quantum Dynamic by Locally Optimized Laser Field.II.Application to a System with Dissipation" J.Chem.Phys.101. 5586-5692 (1994)
[Publications] M.Sugawara: "Wavepacket Dynamics of Hydrogen Cyanide Excited by Intense Ultrashort Pulsed Laser" J.Mol Struc.310. 77-82 (1994)
[Publications] T.Taneichi: "Control of Non-adiabatic Photodissociation of Sodium Iodide Using Ultrashort Pump and Control Pulses" Chem.Phys.Lett.231. 50-54 (1994)
[Publications] H.Umeda: "Multiphoton Dissociation Dynamics of Hydrogen cyanide in Nonstationary Laser Fields:Important Role of Dipole Moment Function" Chem.Phys.Lett.229. 233-238 (1994)
[Publications] 藤村勇一: "フェトム秒化学反応制御" O.plis E. 176(7). 103-108 (1994)
[Publications] J-Z.Tang: "Critical Study of Photodetachment Spectra of H^-" Phys.Rev.A49. 1021-10284 (1994)
[Publications] K.Hino: "Double-electron Excitation of H^-byFfast proton and Anti-proton Impact" Phys.Rev.A49. 3753-3760 (1994)
[Publications] T.Morishita: "Ab initio Electron Emission Cross Section of doubly Excited He Generated by fast Proton and Anti-proton Impact" J.Phys.B. 27. L287-L292 (1994)
[Publications] M.Kimura: "Electron-energy Spectra of H_- doubly Excited States Resulting from Collisions of H^-with He" Phys.Rev.A50. 2309-2312 (1994)
[Publications] C.Leforestier: "Theoretical Study of the UV Photodissociation of Ozone.Comparison with Experiments" J.Chem.Phys.101. 3806-3818 (1994)
[Publications] K.Ishii: "Ab Initio Study on Low-Lying Vibrational States and Spectroscopic Constants of MgNC(X^2S^+)" J.Mol.Struct.305. 117-125 (1994)
[Publications] T.Schroder: "New Aspects of the Photodissociation of Water in the First Absorption Band:How Strong is the Excitation of the First Triplet State?" J.Chem.Phys.(in press).

1994 Fiscal Year Annual Research Report

化学反応の動力学理論

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.Moribayasi: "Constant Centrifugal Potential Approximation for Atom-Diatom Chemical Reaction Dynamics" J.Chem.Phys.100. 4284-4293 (1994)

[Publications] S.Takada: "WKB Theory of Tunneling between Tori" Prog.Theor.Phys.Suppl.116. 295-301 (1994)

[Publications] K.Someda: "Overlapping-Resonance Scattering and Statistical Theory of Unimolecular Decomposition" Prog.Theor.Phys.Suppl.116. 443-450 (1994)

[Publications] K.Someda: "Systematics of the Average Resonance Widths in Overlapping Resonance-scattering and its Connection with the RRKM Theory" Chem.Phys.187. 195-209 (1994)

[Publications] C.Zhu: "The Two-state Linear Curve Crossing Problems Revisited:IV.The Best Analytical Formulas for Scattering Matrices" J.Chem.Phys.101. 4855-4866 (1994)

[Publications] K.Someda: "Decoupling Surface analysis of Cl+Cl_2 Reaction Embedded in Ar_<52> Cluster," Bull.Chem.Soc.Japan. 67. 2659-2664 (1994)

[Publications] C.Zhu: "Theory of Nonadiabatic Transition for General Two-State Curve Crossin Problems.I.Nonadiabatic Tunneling Case" J.Chem.Phys. 101. 10630-10647 (1994)

[Publications] K.Tsuda: "Quantum Dynamics of the Mu+H_2 and Mu+D_2 Reactions" Chem.Phys.Lett.231. 439-443 (1994)

[Publications] K.Someda: "Competition between Intermolecular Vibrational Energy Redistribution and Unimolecular Dissociation:A Scattering Theoretical Point of View" Laser Chemistry. 15. 145-156 (1995)

[Publications] S.Takada: "Effects of Vibrational Excitation on Multidimensional Tunneling:General Study and Proton Tunneling in Tropolone" J.Chem.Phys.(in press).

[Publications] H.Nakamura: "Characteristics and dynamics of superexited states of molecules" J.Chinese.Chem.Soc. special issue. (in press).

[Publications] K.Sakimoto: "Quantum mechanical calculations of collinear reactive collisions at energies above the dissociation threshold" J.Chem.Phys.100. 1171-1178 (1994)

[Publications] K.Sakimoto: "Quantum-mechanical calculations of the collinear rearrangement reaction He+H_2^+->HeH^++H at energies up to the dissociation threshold" Chem.Phys.Letters. 226. 227-334 (1994)

[Publications] K.Sakimoto: "Quantum mechanical study of collosion-induced dissociation for atom-Diatom reactive systems:on the scattering boundary condition" Chem.Phys.Letters. 228. 323-328 (1994)

[Publications] K.Nobusada: "A close-couplong study of collision-induced-dissociation in He+H_2" Chem.Phys.Letters. (in press).

[Publications] K.Takatsuka: "A Quantization condition and Energy shift for Weak Chaos" Prog.Theoret.Phys. 91. 421-435 (1994)

[Publications] K.Takatsuka: "Nonlinear Dynamics in Coupled Fuzzy Control Systems.I.Coherence and Chaos-Frustration in Triangle Configuration" Physica D. (in press).

[Publications] A.Tachibana: "Electron-Pair Potential in the Doped C_<60> Superconductors" Fullerene science and Technology. 2. 107-119 (1994)

[Publications] A.Tachibana: "Ab Initio Study of Anionic Polymerization:Initiation Reactions of Carbosilane Polymer" J.Chem.Phys.98. 9470-9476 (1994)

[Publications] J.Ohsita: "Silicon-Carbon Unsaturated Compounds.XL VIII.Synthesis and Reactions of Silicon Analogs of Lithium Enolates" Journal of Organometallic Chemistry. 473. 15-17 (1994)

[Publications] A.Tachibana: "Local Model Calculation for Fluorination Process in Thermal Etching of Si.II.Calculation for a Larger System" Trends in Inorganic Chemistry. 3. 553-558 (1994)

[Publications] A.Tachibana: "Wannier Analysis of the Cooper Pairing Force" Int.J.Quant.Chem.49. 625-637 (1994)

[Publications] S.Kawauchi: "Molecular Structures and Relative Stability of SiH_2N_2 and CH_2N_2 Isomers" J.Mol Struc.310. 255-267 (1994)

[Publications] A.Tachinaba: "Reaction Holonomy and the Geometric Phase of Quantum Evolution in Chemical Reaction Systems" J.Mol Struc.310. 1-11 (1994)

[Publications] A.Tachinaba: "Quantum Chemical Study of SiC Formation Process in Plasma Enhanced Chemical Vapor Deposition System" J.Mol Struc.313. 121-128 (1994)

[Publications] A.Tachibana: "String Model of Chemical Reactions" Conceptual Trends in Quantum Chemistry. 101-118 (1994)

[Publications] 立花明知: "超伝導体では本当に電子がペアになって動いているのか" 化学. 49(10). 698-700 (1994)

[Publications] M.Sugawara: "Control of Quantum Dynamic by Locally Optimized Laser Field.Application to a Ring Puckering Isomerization." J.Chem.Phys.100. 5646-5655 (1994)

[Publications] M.Sugawara: "Control of Quantum Dynamic by Locally Optimized Laser Field.II.Application to a System with Dissipation" J.Chem.Phys.101. 5586-5692 (1994)

[Publications] M.Sugawara: "Wavepacket Dynamics of Hydrogen Cyanide Excited by Intense Ultrashort Pulsed Laser" J.Mol Struc.310. 77-82 (1994)

[Publications] T.Taneichi: "Control of Non-adiabatic Photodissociation of Sodium Iodide Using Ultrashort Pump and Control Pulses" Chem.Phys.Lett.231. 50-54 (1994)

[Publications] H.Umeda: "Multiphoton Dissociation Dynamics of Hydrogen cyanide in Nonstationary Laser Fields:Important Role of Dipole Moment Function" Chem.Phys.Lett.229. 233-238 (1994)

[Publications] 藤村勇一: "フェトム秒化学反応制御" O.plis E. 176(7). 103-108 (1994)

[Publications] J-Z.Tang: "Critical Study of Photodetachment Spectra of H^-" Phys.Rev.A49. 1021-10284 (1994)

[Publications] K.Hino: "Double-electron Excitation of H^-byFfast proton and Anti-proton Impact" Phys.Rev.A49. 3753-3760 (1994)

[Publications] T.Morishita: "Ab initio Electron Emission Cross Section of doubly Excited He Generated by fast Proton and Anti-proton Impact" J.Phys.B. 27. L287-L292 (1994)

[Publications] M.Kimura: "Electron-energy Spectra of H_- doubly Excited States Resulting from Collisions of H^-with He" Phys.Rev.A50. 2309-2312 (1994)

[Publications] C.Leforestier: "Theoretical Study of the UV Photodissociation of Ozone.Comparison with Experiments" J.Chem.Phys.101. 3806-3818 (1994)

[Publications] K.Ishii: "Ab Initio Study on Low-Lying Vibrational States and Spectroscopic Constants of MgNC(X^2S^+)" J.Mol.Struct.305. 117-125 (1994)

[Publications] T.Schroder: "New Aspects of the Photodissociation of Water in the First Absorption Band:How Strong is the Excitation of the First Triplet State?" J.Chem.Phys.(in press).

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