1993 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)	山下晃一基礎化学研究所, 主任研究員 (40175659) 松澤通生電気通信大学, 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 / 波束動力学 / 高振動励起状態 / 超球座標法
Research Abstract	以下に述べる通りの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の場合の二準位非断熱遷移問題の最良簡便解を求めた(中村)。 (2)原子移行反応に対して遠心力一定近似を回転励起反応物の場合に拡張しその有効性を示した(中村)。 (3)多次元トンネルによるエネルギー分裂に対して新しいWKB理論を構築した(中村)。 (4)重なり共鳴散乱とRRKM理論の関係を解明し後者の成立条件を明確にした(中村)。 (5)解離反応に対する理論的手法を共線系に対して開発し有効性を示した(崎本)。 (6)弱いカオス系の量子化条件をEBK条件を拡張した形で求めた(高塚)。 (7)相空間大振幅運動の理論を構築しダイナミカルトンネル現象を解明した(高塚)。 (8)光電子脱離遷移状態分光における定常状態散乱理論を展開した(高塚)。 (9)振電相互作用により生成した電子対の安定性問題と三体問題の関連を解明(立花)。 (10)化学反応ホロノミーに起因する幾何学的位相のダイナミクスにおける重要性の解明(立花)。 (11)非定常レーザー場による量子動力学制御理論を線形時不変システム最適化理論で定式化した(藤村)。 (12)2電子励起原子の関与する動力学過程、特にHeの光イオン化及び二重イオン化の精密計算(松澤)。 (13)反陽子衝突によるHeの2電子励起過程の解明(松澤)。 (14)CH_3SHの光解離ダイミクスと遷移状態分光を波束力学で解明(山下)。 (15)高振動励起状態を求める新しい緩和法を開発した(山下)。 (16)L_<i3>のカオス的振動スペクトルを波束ダイナミクスで解明した(山下)。

Research Products

(48 results)

All Other

All Publications (48 results)

[Publications] N.Someda: "Decoupling Surface Analysis of Classical Irregular Scattering and Clarification of Its Icicle Structure" J.Chem.Phys.98. 1156-1169 (1993)
[Publications] C.Zhu: "The Two‐State Linear Curve Crossing Problems Revisited III.Analytical Approximations for the Stokes Constant and Scattering Matrix:Nonadiabatic Tunneling Case" J.Chew.Phys.98. 6208-6222 (1993)
[Publications] M.Iwai: "Electron Correlation in Doubly Excited States of the Hydrogen Molecule" Phys.Rev.A. A47. 2686-2700 (1993)
[Publications] C.Zhu: "Numerical Method for the Two‐State Linear Curve Crossing:Nonadiabatic Tunneling Case" Comp.Phys.Comm.74. 9-17 (1993)
[Publications] S.Takada: "Wenzel‐Kramers‐Brillouin Theory of Multidimensional Tunneling:General Theory for Energy Splitting" J.Chew.Phys.100. 98-113 (1994)
[Publications] S.Takada: "WKB Theory of Tunneling Between Tori" Prog.Theor.Phys.in press. (1994)
[Publications] K.Moribayashi: "Constant Centrifugal Potential Approximation for Atom‐Diatom Chemical Reaction Dynamics" J.Chew.Phys.in press. (1994)
[Publications] K.Someda: "Overlapping‐Resonance Scattering and Statistical Theory of Unimolecular Decomposition" Prog.Theor.Phys.in press. (1994)
[Publications] J.Turulski: "The rate of ion‐linear dipole capture at extremely low temperatures estimated with the use of the statistical adiabatic channel model" Chem.Phys.174. 387-396 (1993)
[Publications] K.Nobusada: "Quantumm‐mechanical close‐coupling calculations of collision induced dissociation in He+H_2: ADiscretized continuum model" Chem.Phys.Letters. 216. 613-618 (1993)
[Publications] K.Sakimoto: "Quantum mechanical calculations of collinear reactive collisions at energies above the dissociation threshold:A discrete‐variable‐representation approach" J.Chem.Phys.100 in press. (1994)
[Publications] K.Takatsuka: "Concept of Phase‐Space Large Amplitude Motion.A Classical Study" Chem.Phys.Letters. 204. 491-495 (1993)
[Publications] K.Takatsuka: "Quasi‐Action Variables for Chaos in Chemical Dynamics." Bull.Chem.Soc.Japan. 66. 3189-3202 (1993)
[Publications] K.Takatsuka: "A Quantization Condition and Energy Shift for Weak Chaos." Prog.Theoret.Phys.in press. (1994)
[Publications] A.Tachibana: "Novel Electron Correlation in the Scattering Continuum for a Stability Analysis of the Electron Pair in the′Atomic′Level" Bull.Chem.Soc.Jpn.66. 3319-3325 (1993)
[Publications] A.Tachibana: "Vibronic Attractive Interaction for Superconductivity in a Local Model of C_<60>" Chem.Phys.Lett.201. 315-320 (1993)
[Publications] A.Tachibana: "Direct Reaction Pathways for Silicon Nitride Bond Formation in the SiH_4‐NH_3 Mixture in Gas Phase" Acta Chimica Hungarica‐Models in Chemistry. 130. 111-128 (1993)
[Publications] A.Tachibana: "Ion‐Molecule Reactions between SiH_3^+ and NH_3" J.Mol.Struc.300. 501-508 (1993)
[Publications] A.Tachibana: "Wannier Analysis of the Cooper Pairing Force" Int.J.Quant.Chem.in press. (1994)
[Publications] A.Tachibana: "Electron‐Pair Potential in the Doped C_<60> Superconductors" Fullerene Science and Technology. in press. (1994)
[Publications] A.Tachibana: "Quantum Chemical Study of SiC Formation Process in Plasma Enhanced Chemical Vapor Deposition" J.Mol.Struc.in press. (1994)
[Publications] M.Sugawara: "Wave packet Dynamics of Photodissociation of a Linear Triatomic Molecule under Intense Nonstationary Laser Field Condition" Chem.Phys.175. 323-33 (1993)
[Publications] E.Hiroike: "Dephasing Effects on Ultrafast Transient Hole‐Burning of Nonpola Solute and Solvent Molecules" Chem.Phys.Lett.201. 437-443 (1993)
[Publications] M.Sugawara: "Mechanisu of Above‐Threshold Dissociation of Hydrogen and Deuterium Molecular Ions" Bull.Chem.Soc.Jpn.66. 3253-3238 (1993)
[Publications] M.Sugawara: "Wave‐Packet Dynamics of Hydrogen Cyanide Excited by Intense Ultrashort Pulsed Laser" J.Mol.Struct.(Theochem). in press. (1994)
[Publications] M.Sugawara: "Control of Quantum Dynamics by Locally Optimized Laser Field Application to Ring Puckerit Isomerization" J.Chem.Phys.100 in press. (1994)
[Publications] K.Moribayashi: "Hyperspherical approach to doble‐electron excitation of He by fast‐ion impact.IV Excitation to the(21,31′)and(31,31′)manifolds by multiply‐charged ion impact" Phys.Rev.A.47. 4874-4876 (1993)
[Publications] J‐Z.Tang: "Very narrow doubly excited 2(1,0)^-n and 2(‐1,0)^0n ^1P^0 States of He" Phys.Rev.A.48. 841-844 (1993)
[Publications] B.Zhou: "Enhancement of narrow resonances in photoabsorption from the He atom in metastable states" J.Phys.B At.Mol.Opt.Phys.26. L337-345 (1993)
[Publications] B.Zhou: "Ahyperspherical close‐coupling calculation of photoionization from He atom,Li^+ and C^<4+> ions: Below the N=2 thresholds" J.Phys.B At.Mol.Opt.Phys.26. 2555-2573 (1993)
[Publications] S.Watanabe: "Hyperspherical Close coupling method extended to the two electron continuum region:test on the swave model fore‐H scattering" J.Phys.B At.Mol.Opt.Phys.26. L495-L501 (1993)
[Publications] J‐Z.Tang: "Critical study of photodetachment spectra of H^+." Phys.Rev.A.in press.
[Publications] K.Hino: "Double‐electron excitation of H^- by fast proton and anti‐proton impact" Phys.Rev.A.in press.
[Publications] E.Herbst: "Calculations of Interstellar Radiative Association Rates including Tunneling:The Strange Case of C_2H_2^++H_2" J.Chem.Soc.Faraday Trans.89. 2175-2183 (1993)
[Publications] K.Ishii: "An Ab Initio Prediction of the Spectroscopic Constants of MgNC:The First Mg‐Bearing Molecule in Spacc" Astrophys.J.410. L43-L44 (1993)
[Publications] W.Gabriel: "Theoretical Ratational‐Vibrational Spectrum of SiH_2(X^1A_1 and a^3B_1)" Chem.Phys.174. 45-56 (1993)
[Publications] S.A.Maluendas: "Calculations on the Competition between Association and Reaction for C_3H^++H_2" J.Chem.Phys.99. 2812-2820 (1993)
[Publications] K.Ishii: "Ab Initio Study on Low‐Lying Vibrational States and Spectroscopic Constants of MgNC(X^2SIGMA^+)" J.Mol.Struct.(THEOCHEM). in press.
[Publications] H.Kato: "Ab Initio Study of Neutral and Cationic B_<12> and B_<13> Clusters" Bull.Chem.Soc.Japan. 66. 3358-3361 (1993)
[Publications] K.Yamashita: "Theoretical Study on the Highly Vibrationally Excited States of FHF^- Ab Initio Potential Energy Surface and Hyperspherical Formulation" J.Chem.Phys.99. 8848-8855 (1993)
[Publications] B.Weis: "Theoretical Potential Energy Functions and Rovibronic Spectrum of Electronically Excited States of HCO^+" J.Chem.Phys.99. 9512-9520 (1993)
[Publications] S.Takada: "Effects of Potential Energy Surface Topography and Isotope Substitution in Atom‐Diatom Chemical Reactions:The Cl+H_2 Systems Advances in Molecular Vibrations and Collision Dynamics IIA:Quautum Reactive Scattering" JAI, 39 (1993)
[Publications] S.Lee: "Characteristics and Dynamics of Doubly Excited States of Molecules" Marcel Dekker, in press (1993)
[Publications] H.Sun: "Charactcristics of Superexcited States of Molecules and MQDT Studies of NO+Dissociative Recombination Dissociative Recombination:Theory,Experiment and Applications" Plenum, 9 (1993)
[Publications] 中村宏樹: "分子の衝突と化学反応" 数理科学のNo.360, 7 (1993)
[Publications] A.Tachibana: "String Model of Chemical Reactions in press" Conceptual Trends in Quantum Chemistry, (1994)
[Publications] A.Tachibana: "Computer Aided Innovation of New Materials" Nonadiabatic Vibronic Interaction in a C_<60> Ball, 3 (1993)
[Publications] A.Tachibana: "Quantum Chemical Studies on Vibronic Coupling in New Functionality Materials" New Functionality Materials, 7 (1993)

1993 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] N.Someda: "Decoupling Surface Analysis of Classical Irregular Scattering and Clarification of Its Icicle Structure" J.Chem.Phys.98. 1156-1169 (1993)

[Publications] C.Zhu: "The Two‐State Linear Curve Crossing Problems Revisited III.Analytical Approximations for the Stokes Constant and Scattering Matrix:Nonadiabatic Tunneling Case" J.Chew.Phys.98. 6208-6222 (1993)

[Publications] M.Iwai: "Electron Correlation in Doubly Excited States of the Hydrogen Molecule" Phys.Rev.A. A47. 2686-2700 (1993)

[Publications] C.Zhu: "Numerical Method for the Two‐State Linear Curve Crossing:Nonadiabatic Tunneling Case" Comp.Phys.Comm.74. 9-17 (1993)

[Publications] S.Takada: "Wenzel‐Kramers‐Brillouin Theory of Multidimensional Tunneling:General Theory for Energy Splitting" J.Chew.Phys.100. 98-113 (1994)

[Publications] S.Takada: "WKB Theory of Tunneling Between Tori" Prog.Theor.Phys.in press. (1994)

[Publications] K.Moribayashi: "Constant Centrifugal Potential Approximation for Atom‐Diatom Chemical Reaction Dynamics" J.Chew.Phys.in press. (1994)

[Publications] K.Someda: "Overlapping‐Resonance Scattering and Statistical Theory of Unimolecular Decomposition" Prog.Theor.Phys.in press. (1994)

[Publications] J.Turulski: "The rate of ion‐linear dipole capture at extremely low temperatures estimated with the use of the statistical adiabatic channel model" Chem.Phys.174. 387-396 (1993)

[Publications] K.Nobusada: "Quantumm‐mechanical close‐coupling calculations of collision induced dissociation in He+H_2: ADiscretized continuum model" Chem.Phys.Letters. 216. 613-618 (1993)

[Publications] K.Sakimoto: "Quantum mechanical calculations of collinear reactive collisions at energies above the dissociation threshold:A discrete‐variable‐representation approach" J.Chem.Phys.100 in press. (1994)

[Publications] K.Takatsuka: "Concept of Phase‐Space Large Amplitude Motion.A Classical Study" Chem.Phys.Letters. 204. 491-495 (1993)

[Publications] K.Takatsuka: "Quasi‐Action Variables for Chaos in Chemical Dynamics." Bull.Chem.Soc.Japan. 66. 3189-3202 (1993)

[Publications] K.Takatsuka: "A Quantization Condition and Energy Shift for Weak Chaos." Prog.Theoret.Phys.in press. (1994)

[Publications] A.Tachibana: "Novel Electron Correlation in the Scattering Continuum for a Stability Analysis of the Electron Pair in the′Atomic′Level" Bull.Chem.Soc.Jpn.66. 3319-3325 (1993)

[Publications] A.Tachibana: "Vibronic Attractive Interaction for Superconductivity in a Local Model of C_<60>" Chem.Phys.Lett.201. 315-320 (1993)

[Publications] A.Tachibana: "Direct Reaction Pathways for Silicon Nitride Bond Formation in the SiH_4‐NH_3 Mixture in Gas Phase" Acta Chimica Hungarica‐Models in Chemistry. 130. 111-128 (1993)

[Publications] A.Tachibana: "Ion‐Molecule Reactions between SiH_3^+ and NH_3" J.Mol.Struc.300. 501-508 (1993)

[Publications] A.Tachibana: "Wannier Analysis of the Cooper Pairing Force" Int.J.Quant.Chem.in press. (1994)

[Publications] A.Tachibana: "Electron‐Pair Potential in the Doped C_<60> Superconductors" Fullerene Science and Technology. in press. (1994)

[Publications] A.Tachibana: "Quantum Chemical Study of SiC Formation Process in Plasma Enhanced Chemical Vapor Deposition" J.Mol.Struc.in press. (1994)

[Publications] M.Sugawara: "Wave packet Dynamics of Photodissociation of a Linear Triatomic Molecule under Intense Nonstationary Laser Field Condition" Chem.Phys.175. 323-33 (1993)

[Publications] E.Hiroike: "Dephasing Effects on Ultrafast Transient Hole‐Burning of Nonpola Solute and Solvent Molecules" Chem.Phys.Lett.201. 437-443 (1993)

[Publications] M.Sugawara: "Mechanisu of Above‐Threshold Dissociation of Hydrogen and Deuterium Molecular Ions" Bull.Chem.Soc.Jpn.66. 3253-3238 (1993)

[Publications] M.Sugawara: "Wave‐Packet Dynamics of Hydrogen Cyanide Excited by Intense Ultrashort Pulsed Laser" J.Mol.Struct.(Theochem). in press. (1994)

[Publications] M.Sugawara: "Control of Quantum Dynamics by Locally Optimized Laser Field Application to Ring Puckerit Isomerization" J.Chem.Phys.100 in press. (1994)

[Publications] K.Moribayashi: "Hyperspherical approach to doble‐electron excitation of He by fast‐ion impact.IV Excitation to the(21,31′)and(31,31′)manifolds by multiply‐charged ion impact" Phys.Rev.A.47. 4874-4876 (1993)

[Publications] J‐Z.Tang: "Very narrow doubly excited 2(1,0)^-n and 2(‐1,0)^0n ^1P^0 States of He" Phys.Rev.A.48. 841-844 (1993)

[Publications] B.Zhou: "Enhancement of narrow resonances in photoabsorption from the He atom in metastable states" J.Phys.B At.Mol.Opt.Phys.26. L337-345 (1993)

[Publications] B.Zhou: "Ahyperspherical close‐coupling calculation of photoionization from He atom,Li^+ and C^<4+> ions: Below the N=2 thresholds" J.Phys.B At.Mol.Opt.Phys.26. 2555-2573 (1993)

[Publications] S.Watanabe: "Hyperspherical Close coupling method extended to the two electron continuum region:test on the swave model fore‐H scattering" J.Phys.B At.Mol.Opt.Phys.26. L495-L501 (1993)

[Publications] J‐Z.Tang: "Critical study of photodetachment spectra of H^+." Phys.Rev.A.in press.

[Publications] K.Hino: "Double‐electron excitation of H^- by fast proton and anti‐proton impact" Phys.Rev.A.in press.

[Publications] E.Herbst: "Calculations of Interstellar Radiative Association Rates including Tunneling:The Strange Case of C_2H_2^++H_2" J.Chem.Soc.Faraday Trans.89. 2175-2183 (1993)

[Publications] K.Ishii: "An Ab Initio Prediction of the Spectroscopic Constants of MgNC:The First Mg‐Bearing Molecule in Spacc" Astrophys.J.410. L43-L44 (1993)

[Publications] W.Gabriel: "Theoretical Ratational‐Vibrational Spectrum of SiH_2(X^1A_1 and a^3B_1)" Chem.Phys.174. 45-56 (1993)

[Publications] S.A.Maluendas: "Calculations on the Competition between Association and Reaction for C_3H^++H_2" J.Chem.Phys.99. 2812-2820 (1993)

[Publications] K.Ishii: "Ab Initio Study on Low‐Lying Vibrational States and Spectroscopic Constants of MgNC(X^2SIGMA^+)" J.Mol.Struct.(THEOCHEM). in press.

[Publications] H.Kato: "Ab Initio Study of Neutral and Cationic B_<12> and B_<13> Clusters" Bull.Chem.Soc.Japan. 66. 3358-3361 (1993)

[Publications] K.Yamashita: "Theoretical Study on the Highly Vibrationally Excited States of FHF^- Ab Initio Potential Energy Surface and Hyperspherical Formulation" J.Chem.Phys.99. 8848-8855 (1993)

[Publications] B.Weis: "Theoretical Potential Energy Functions and Rovibronic Spectrum of Electronically Excited States of HCO^+" J.Chem.Phys.99. 9512-9520 (1993)

[Publications] S.Takada: "Effects of Potential Energy Surface Topography and Isotope Substitution in Atom‐Diatom Chemical Reactions:The Cl+H_2 Systems Advances in Molecular Vibrations and Collision Dynamics IIA:Quautum Reactive Scattering" JAI, 39 (1993)

[Publications] S.Lee: "Characteristics and Dynamics of Doubly Excited States of Molecules" Marcel Dekker, in press (1993)

[Publications] H.Sun: "Charactcristics of Superexcited States of Molecules and MQDT Studies of NO+Dissociative Recombination Dissociative Recombination:Theory,Experiment and Applications" Plenum, 9 (1993)

[Publications] 中村宏樹: "分子の衝突と化学反応" 数理科学のNo.360, 7 (1993)

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

[Publications] A.Tachibana: "Computer Aided Innovation of New Materials" Nonadiabatic Vibronic Interaction in a C_<60> Ball, 3 (1993)

[Publications] A.Tachibana: "Quantum Chemical Studies on Vibronic Coupling in New Functionality Materials" New Functionality Materials, 7 (1993)

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