1995 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, 大学院・理学研究科, 教授 (90004473) 立花明知京都大学, 工学部, 助教授 (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 / レーザー憂起動力学 / 振電相互作用 / 高励起振動状態 / 超球座標法
Research Abstract	以上に述べる通り幅広い分野で多くの実績が上げられた。 (1)Landau-Zener-Stueckelberg問題の完全解の完成と多次元・多準位系への挑戦(中村)。 (2)原子移行反応の量子力学的厳密解法の完成と具体的諸過程の反応機構の解明(中村)。 (3)2原子分子超励起状態の特性と動力学の統一的理解を目指す手法の開発(中村)。 (4)解離反応過程解法の完成と具体的反応系(He+H_2^+及び同位体系)の解明(崎本)。トーラス間ダイナミカルトンネリングと多次元トンネル理論の構築(高塚)。 (6)相空間上大振幅運動の単分子スペクトルへの発現の解明(高塚)。 (7)分子内構造転移反応のダイナミクスとカオス及び集団運動の解析(高塚)。 (8)振電ホロノミーから生じる非アーベル的幾何学的位相の発見(立花)。 (9)多光子解離及び分子内異性化反応のレーザー制御(藤村)。 (10)電子励起状態での非断熱過程のチャープパルスレーザーによる量子制御の探究(山下)。 (11)超球楕円座標系の開発と3体クーロン系における系統性の発見(松澤)。二重イオン化過程解明の手法の開発と具体系(p(p)+He)への応用(松澤)。

Research Products
(35 results)

All Other

All Publications (35 results)

[Publications] C.Zhu: "Theory of Nonadiabatic Transition for General Two-State Curve Crossing 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.102. 3977-3992 (1995)
[Publications] C.Zhu: "Theory of Nonadiabatic Transition for General Two-State Curve Crossing Problems.II.Landau-Zener Case" J.Chem.Phys.102. 7448-7461 (1995)
[Publications] K.Tsuda: "Quantum Dynamics of the Mu+H_2(Ho,D_22) and H+Mu(MuD)Reactions" J.Chem.Phys.103. 5512-5521 (1995)
[Publications] K.Moribayashi: "Accurate Quantum Dynamics of the Light Atom Transfer Chemical Reaction O+HC1→OH+C1" J.Phys.Chem.99. 15410-15420 (1995)
[Publications] F.O.Goodman: "On the Multiple Peaks in Charge-Transfer Probability vs.Laser Frequency in Theory of Laser Assisted Surface Ion Neutralization" Prog.in Surface Science. 50. 389- (1995)
[Publications] M.Hiyama: "Superexcited States of CO Near the First Ionization Threshold" Chem.Phys.Lett.(in press). (1996)
[Publications] K.Nobusada: "A close-coupling study of collision induced dissociation in He+H_2" Chem.Phys.Letters. 233. 399-404 (1995)
[Publications] K.Nobusada: "A quantum mechanical study of dissociative He+H_2 collisions" Chem.Phys.197. 147-155 (1995)
[Publications] K.Sakimoto: "Isotope variations of exchange and dissociation reaction in collinear He+H_2^+ collisions" Chem.Phys.Letters. (in press). (1996)
[Publications] K.Takatsuka: "Tunneling Solutions of Hamilton-Jacobi Equation for Multi-dimensional Semiclassical Theory" Phys.Rev.A51. 4353-4364 (1995)
[Publications] K.Takatsuka: "Nonlinear Dynamics in Coupled Fuzzy Control Systems.I.Coherence and Chaos-Frustration in Triangle Configuration" Physica. D82. 95-116 (1995)
[Publications] N.Hashimoto: "Expected Significance of Weakly Chaotic Vibrational Motions in Single Molecule Spectroscopy" J.Chem.Phys.103. 6914-6929 (1995)
[Publications] K.Takatsuka: "A Novel method to Calculate Eigenfunctions and Eigenvalues in a Given Energy Range" J.Chem.Phys.103. 6057-6067 (1995)
[Publications] H.Ushiyama: "Statistical Redistribution of Trajectories from a Torus to Tori by Chaotic Dynamical Tunneling" Phys.Rev.E53. 115- (1996)
[Publications] A.Tachibana: "Regional Density Functional Theory for Initiation Reaction of Anionic Polymerization" J.Am.Chem.Soc.117. 3605-3610 (1995)
[Publications] S.Kawauchi: "Ab Initio Study of Ion-Molecule Reactions between H_2SiNH_2+and NH_3" Heteroatom Chem.5. 541-547 (1994)
[Publications] M.Ishikawa: "Silicon-Carbon Unsaturated Compounds.51.Nickel-Catalyzed Reactions of 3,4-Benzo-1,1,2,2-tetraethy1-1,2-disilacyclobut-3-ene with Alkenes and Dienes" Orgenometallics,Organometallics. 14. 114-120 (1995)
[Publications] M.Yoshikawa: "Sythesis of Poly[2-(N,N-dimethyl)aminoethyl Methacrylate-co-acrylonitrile]" Polymer Bulletin. 35. 95-102 (1995)
[Publications] Y.Yokomichi: "Theoretical Study of NO Decomposition on Cu-ZSM-5 Catalyst Models" Catalysis Today. 23. 431-437 (1995)
[Publications] A.Tachibana: "Density Functional Theory of Chemical Reactivity Indices in Some Ion-Molecule Reaction Systems" Int.J.Quant.Chem.(in press).
[Publications] A.Tachibana: "New Formulation of the Analytical Electronic Energy and the Regional Density Functional Theory" Int.J.Quant.Chem.(in press).
[Publications] A.Tachibana: "Stability of Time-Reversal Electron Pair and Density Functional Theory of Superconductivity" Can.J.Chem.(in press).
[Publications] M.Sugawara: "Control of Quantum Dynamics by a Locally optimized Laser Field.Multi-photon Dissociation of Hydrogen Fluoride" Chem.Phys.196. 113-124 (1995)
[Publications] H.Umeda: "Nuclear Wavepacket Study on Unimolecular Reactions of Hydrogen Cyanide Excited by Femtosecond Pulsed Lasers" J.Chin.Chem.Soc.42. 353-358 (1995)
[Publications] D.Kato: "Two-Electron Correlations in e+H→e+e+p near threshold" Phys.Rev.Lett.74. 2443-2446 (1995)
[Publications] O.Tolstikhin: "Hyperspherical Elliptic Coordinates and Three-Body Coulomb Problem" Phys.Rev.Lett.74. 3573-3576 (1995)
[Publications] O.Tolstikhin: "Hyperspherical Elliptic Coordinates:New Approximate Symmetry of Three-Body Coulomb Problem" American Institute of Physics. (in press).
[Publications] C.Leforestier: "Transition State Resonances by Complex Scaling:A Three Dimensional Study of C1HC1" J.Chem.Phys.103. 8468-8476 (1995)
[Publications] H.Shiina: "Kinetic Studies on the Pyrolysis of H_2S" J.Phys.Chem.(in press).
[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).
[Publications] J.Takahashi: "Ab Initio Studies on the Interstellar Molecules C_3H_2 and C_3H and the Mechanism for the Neutral-Neutral Reaction C(^3P)+C_2H_2" J.Chem.Phys.(in press).
[Publications] M.Stumpf: "The Unimolecular Dissociations of HCO,HNO and HO_2:From Regular to Irregular Dynamics" Faraday Discuss.Chem.Soc.(in press).

1995 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] C.Zhu: "Theory of Nonadiabatic Transition for General Two-State Curve Crossing 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.102. 3977-3992 (1995)

[Publications] C.Zhu: "Theory of Nonadiabatic Transition for General Two-State Curve Crossing Problems.II.Landau-Zener Case" J.Chem.Phys.102. 7448-7461 (1995)

[Publications] K.Tsuda: "Quantum Dynamics of the Mu+H_2(Ho,D_22) and H+Mu(MuD)Reactions" J.Chem.Phys.103. 5512-5521 (1995)

[Publications] K.Moribayashi: "Accurate Quantum Dynamics of the Light Atom Transfer Chemical Reaction O+HC1→OH+C1" J.Phys.Chem.99. 15410-15420 (1995)

[Publications] F.O.Goodman: "On the Multiple Peaks in Charge-Transfer Probability vs.Laser Frequency in Theory of Laser Assisted Surface Ion Neutralization" Prog.in Surface Science. 50. 389- (1995)

[Publications] M.Hiyama: "Superexcited States of CO Near the First Ionization Threshold" Chem.Phys.Lett.(in press). (1996)

[Publications] K.Nobusada: "A close-coupling study of collision induced dissociation in He+H_2" Chem.Phys.Letters. 233. 399-404 (1995)

[Publications] K.Nobusada: "A quantum mechanical study of dissociative He+H_2 collisions" Chem.Phys.197. 147-155 (1995)

[Publications] K.Sakimoto: "Isotope variations of exchange and dissociation reaction in collinear He+H_2^+ collisions" Chem.Phys.Letters. (in press). (1996)

[Publications] K.Takatsuka: "Tunneling Solutions of Hamilton-Jacobi Equation for Multi-dimensional Semiclassical Theory" Phys.Rev.A51. 4353-4364 (1995)

[Publications] K.Takatsuka: "Nonlinear Dynamics in Coupled Fuzzy Control Systems.I.Coherence and Chaos-Frustration in Triangle Configuration" Physica. D82. 95-116 (1995)

[Publications] N.Hashimoto: "Expected Significance of Weakly Chaotic Vibrational Motions in Single Molecule Spectroscopy" J.Chem.Phys.103. 6914-6929 (1995)

[Publications] K.Takatsuka: "A Novel method to Calculate Eigenfunctions and Eigenvalues in a Given Energy Range" J.Chem.Phys.103. 6057-6067 (1995)

[Publications] H.Ushiyama: "Statistical Redistribution of Trajectories from a Torus to Tori by Chaotic Dynamical Tunneling" Phys.Rev.E53. 115- (1996)

[Publications] A.Tachibana: "Regional Density Functional Theory for Initiation Reaction of Anionic Polymerization" J.Am.Chem.Soc.117. 3605-3610 (1995)

[Publications] S.Kawauchi: "Ab Initio Study of Ion-Molecule Reactions between H_2SiNH_2+and NH_3" Heteroatom Chem.5. 541-547 (1994)

[Publications] M.Ishikawa: "Silicon-Carbon Unsaturated Compounds.51.Nickel-Catalyzed Reactions of 3,4-Benzo-1,1,2,2-tetraethy1-1,2-disilacyclobut-3-ene with Alkenes and Dienes" Orgenometallics,Organometallics. 14. 114-120 (1995)

[Publications] M.Yoshikawa: "Sythesis of Poly[2-(N,N-dimethyl)aminoethyl Methacrylate-co-acrylonitrile]" Polymer Bulletin. 35. 95-102 (1995)

[Publications] Y.Yokomichi: "Theoretical Study of NO Decomposition on Cu-ZSM-5 Catalyst Models" Catalysis Today. 23. 431-437 (1995)

[Publications] A.Tachibana: "Density Functional Theory of Chemical Reactivity Indices in Some Ion-Molecule Reaction Systems" Int.J.Quant.Chem.(in press).

[Publications] A.Tachibana: "New Formulation of the Analytical Electronic Energy and the Regional Density Functional Theory" Int.J.Quant.Chem.(in press).

[Publications] A.Tachibana: "Stability of Time-Reversal Electron Pair and Density Functional Theory of Superconductivity" Can.J.Chem.(in press).

[Publications] M.Sugawara: "Control of Quantum Dynamics by a Locally optimized Laser Field.Multi-photon Dissociation of Hydrogen Fluoride" Chem.Phys.196. 113-124 (1995)

[Publications] H.Umeda: "Nuclear Wavepacket Study on Unimolecular Reactions of Hydrogen Cyanide Excited by Femtosecond Pulsed Lasers" J.Chin.Chem.Soc.42. 353-358 (1995)

[Publications] D.Kato: "Two-Electron Correlations in e+H→e+e+p near threshold" Phys.Rev.Lett.74. 2443-2446 (1995)

[Publications] O.Tolstikhin: "Hyperspherical Elliptic Coordinates and Three-Body Coulomb Problem" Phys.Rev.Lett.74. 3573-3576 (1995)

[Publications] O.Tolstikhin: "Hyperspherical Elliptic Coordinates:New Approximate Symmetry of Three-Body Coulomb Problem" American Institute of Physics. (in press).

[Publications] C.Leforestier: "Transition State Resonances by Complex Scaling:A Three Dimensional Study of C1HC1" J.Chem.Phys.103. 8468-8476 (1995)

[Publications] H.Shiina: "Kinetic Studies on the Pyrolysis of H_2S" J.Phys.Chem.(in press).

[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).

[Publications] J.Takahashi: "Ab Initio Studies on the Interstellar Molecules C_3H_2 and C_3H and the Mechanism for the Neutral-Neutral Reaction C(^3P)+C_2H_2" J.Chem.Phys.(in press).

[Publications] M.Stumpf: "The Unimolecular Dissociations of HCO,HNO and HO_2:From Regular to Irregular Dynamics" Faraday Discuss.Chem.Soc.(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)