1993 Fiscal Year Annual Research Report

分子集合体の化学反応理論

Research Project

Project/Area Number	04243101
Research Institution	Ochanomizu University
Principal Investigator	細矢治夫お茶の水女子大学, 理学部, 教授 (10017204)
Co-Investigator(Kenkyū-buntansha)	小林久芳京都府立大学, 生活科学部, 講師 (40128690) 北浦和夫分子科学研究所, 助教授 (30132723) 大峰巌分子科学研究所, 助教授 (60146719) 舘脇洋名古屋市立大学, 計算センター, 教授 (20002115) 今村詮広島大学, 理学部, 教授 (70076991)
Keywords	固体触媒 / 密度汎関数法 / 遷移金属クラスター / 水クラスター / モンテカルロシミュレーション / 非周期性高分子 / 高分子成長反応 / グラファイト
Research Abstract	1)固体表面における吸着反応、及び触媒機能の電子理論の展開酸化マグネシウム表面での水素分子の解離と吸着反応について密度汎関数法による計算を行った。酸化マグネシウム表面での一酸化炭素分子の吸着と硫化亜鉛表面での二酸化炭素分子の吸着還元反応の研究を開始した。(小林)。固体表面反応の計算に必要なSlater型基底原子軌道関数群を求めた。遷移金属の2原子分子の結合を解析した結果、遷移金属の反応性は、単原子分子では高く、2原子分子、3原子分子、及びクラスターでは低いこと、更にクラスターでは、その大さきとともに反応性が増すという一般的傾向と、その理由付けも明かにした(舘脇)。 2)溶液内反応の動的過程に関する分子動力学理論の展開化学反応の場である溶液とクラスターの動的挙動を、大掛かりな分子動力学計算によって明らかにした。水中の瞬間的基準振動を計算し、全モードの5パーセントが反応的であることを示した。密度汎関数法を用いて水中のプロトン移動のポテンシャルエネルギー関数を計算した(大峰)。Cl^-(H_2O)_n(n=1-8)クラスターについて、分子シミュレーション計算を行い、室温における種々の"構造異性体"のモル分率を求めた。n=2の場合、室温では不安定なイオン中心型構造が主で、150K以下では徐々に安定なピラミッド型構造が増加し、120K以下では、後者が主になることを明かにした(北浦)。 3)高分子の成長反応と、高分子に特有の反応機構に関する分子軌道理論の展開ポリアセチレン中にソリトンを含む場合の局所状態密度をElongation法によって求め、その状態密度から、高分子鎖間で電子移動の起こりやすいサイトが予測できるかを調べた。局所状態密度の大きさと電子移動との兼ね合いによって、この反応は進行する(今村)。6員環だけからなるトーラスネットワークのパイ電子構造を、PPP分子軌道法によって計算し、トーラスネットワークがグラファイトの電子構造をよく近似することを示した。トーラスネットワークが多層環状フェンスグラフやピーターセングラフなどと深い関連のあることを示し、同時にその物理的意味づけも明かにした(細矢)。

Research Products

(25 results)

All Other

All Publications (25 results)

[Publications] H.Kobayahi: "Quantum Chemical Study on Reactions of Small Molecules on Various MgO Surfaces." Proceeding of Acid-Base Catalysis II.Sapporo. 40-43 (1993)
[Publications] 小林久芳: "密度汎関数法によるMgO表面での水素、メタン分子の解離吸着" 触媒. 35. 106-109 (1993)
[Publications] H.Kobayashi: "Dissociative Adsorption of Hydrogen Molecule on MgO Surfaces by Density Functional Method." J.Phys.Chem.(印刷中). (1993)
[Publications] T,Koga: "Roothaan-Hartree-Fock Wave Functions for Atoms with Z<54." Phys.Rev.A47. 4510-4512 (1993)
[Publications] T.Koga: "Even-Tempered Roothaan-Hartree-Fock Wave Functions for the Third-and Fourth-Row Atoms." Theor.Chim.Acta. 86. 477-485 (1993)
[Publications] T.Koga: "Roothaan-Hartree-Fock Wave Functions for Atoms with Z<54." J.Phys.B26. 2529-2532 (1993)
[Publications] I.Ohmine: "Inherent Structure Analysis of Collective Motion and Fluctuation in Liquid Water." Atti di Conferenze.Italian Physical Society. 43. 7-14 (1993)
[Publications] D.Wales: "Structure,Dynamics and Thermodynamics of Model (H_2O)_8 and (H_2O)_<20> Clusters." J.Chem.Phys.98. 7245-7256 (1993)
[Publications] D.Wales: "Rearrangement Model of (H_2O)_8 and (H_2O)_<20> Clusters." J.Chem.Phys.98. 7257-7268 (1993)
[Publications] I.Ohmine: "Fluctuation,Relaxations and Hydration in Liquid Water.Hydrogen Bond Rearrangement Dynamics" Chem.Rev.93. 2545-2566 (1993)
[Publications] T.Komatuzaki: "Energetics of Proton Transfer in Liquid Water.I.Ab-initio Study for Origin of Many Body Interaction and Potential Energy Surface." Chem.Phys.(印刷中). (1994)
[Publications] M.Cho: "Instantaneous Normal Mode Analysis of Liquid Water." J.Chem.Phys.(印刷中). (1994)
[Publications] T.Asada: "Theoretical Study on Binding Enthalpies and Population of Isomers of Cl^-(H_2O)_n Clusters at Room Temperature." J.Phys.Chem.97. 7724-7729 (1993)
[Publications] M.Tsuda: "A Study of GABA and Its Analogues Using the Molecular Orbital Method." J.Mole.Struct.(THEOCHEM). 280. 261-272 (1993)
[Publications] K.Suenobu: "A Study on Effect of Electric Field Strength of the Selectivity Filter on Ionic Selectrivity of the Sodium Channel with ab initio Molecular Orbital Calculations." J.Theoret.Biol.151. 395-403 (1993)
[Publications] K.Maekawa: "Statioanry Conditions of the Electronic Structures against the Extension of Molecular Systems and Their Application to the Elongation Method." J.Chem.Phys.98. 534-542 (1993)
[Publications] H.Hosoya: "On the Matching Properties of Three Fence Graphs." J.Math.Chem.12. 211-218 (1993)
[Publications] Y.-D.Gao: "Topological Factors Governing the HOMO-LUMO Band Gap of the Density of States of Periodic Hydrocarbon Polymer Networks." J.Math.Chem.12. 279-308 (1993)
[Publications] H.Narumi: "Generalized Expression of the Perfect Matching Number for 2x3xn Lattices." J.Math.Phys.34. 1043-1051 (1993)
[Publications] K.Watanabe: "An ab initio Study of Interaction of Carbon Monoxide and Metal Electrodes." Chem.Phys.Lett.209. 109-112 (1993)
[Publications] J.-I.Aihara: "Aromaticity of Multiply Charged Fullerene Ions." Bull.Chem.Soc.Jpn.66. 1955-1958 (1993)
[Publications] H.Hosoya: "Topological Twin Graphs.Smallest Pair of Isospectral Polyhedral Graphs with Eight Vertices." J.Chem.Inf.Comput.Sci.(印刷中). (1994)
[Publications] K.Nakada: "Electronic Band Structure of Penta-Heptagonal carbon Networks." J.Mol.Struct.(THEOCHEM). (印刷中). (1994)
[Publications] H.Hosoya: "New Functionality Materials,Vol.C,Synthetic Process and Control of Functionality Materials." Fundamental Analysis of the Topological Dependency of the Electronic Structure of Conductive Polymer Networks., 8 (1993)
[Publications] H.Hosoya: "Computer Aided Innovation of New Materials II.(M.Doyama,J.Kihara,M.Tanaka,R.Yamamoto Eds.),Elsevier,Amsterdam." 2-Dimensional Torus Benzenoids Whose Electronic States Rapidly Converges to Graphite., 4 (1993)

1993 Fiscal Year Annual Research Report

分子集合体の化学反応理論

Principal Investigator

細矢 治夫 お茶の水女子大学, 理学部, 教授 (10017204)

Research Products

[Publications] H.Kobayahi: "Quantum Chemical Study on Reactions of Small Molecules on Various MgO Surfaces." Proceeding of Acid-Base Catalysis II.Sapporo. 40-43 (1993)

[Publications] 小林 久芳: "密度汎関数法によるMgO表面での水素、メタン分子の解離吸着" 触媒. 35. 106-109 (1993)

[Publications] H.Kobayashi: "Dissociative Adsorption of Hydrogen Molecule on MgO Surfaces by Density Functional Method." J.Phys.Chem.(印刷中). (1993)

[Publications] T,Koga: "Roothaan-Hartree-Fock Wave Functions for Atoms with Z<54." Phys.Rev.A47. 4510-4512 (1993)

[Publications] T.Koga: "Even-Tempered Roothaan-Hartree-Fock Wave Functions for the Third-and Fourth-Row Atoms." Theor.Chim.Acta. 86. 477-485 (1993)

[Publications] T.Koga: "Roothaan-Hartree-Fock Wave Functions for Atoms with Z<54." J.Phys.B26. 2529-2532 (1993)

[Publications] I.Ohmine: "Inherent Structure Analysis of Collective Motion and Fluctuation in Liquid Water." Atti di Conferenze.Italian Physical Society. 43. 7-14 (1993)

[Publications] D.Wales: "Structure,Dynamics and Thermodynamics of Model (H_2O)_8 and (H_2O)_<20> Clusters." J.Chem.Phys.98. 7245-7256 (1993)

[Publications] D.Wales: "Rearrangement Model of (H_2O)_8 and (H_2O)_<20> Clusters." J.Chem.Phys.98. 7257-7268 (1993)

[Publications] I.Ohmine: "Fluctuation,Relaxations and Hydration in Liquid Water.Hydrogen Bond Rearrangement Dynamics" Chem.Rev.93. 2545-2566 (1993)

[Publications] T.Komatuzaki: "Energetics of Proton Transfer in Liquid Water.I.Ab-initio Study for Origin of Many Body Interaction and Potential Energy Surface." Chem.Phys.(印刷中). (1994)

[Publications] M.Cho: "Instantaneous Normal Mode Analysis of Liquid Water." J.Chem.Phys.(印刷中). (1994)

[Publications] T.Asada: "Theoretical Study on Binding Enthalpies and Population of Isomers of Cl^-(H_2O)_n Clusters at Room Temperature." J.Phys.Chem.97. 7724-7729 (1993)

[Publications] M.Tsuda: "A Study of GABA and Its Analogues Using the Molecular Orbital Method." J.Mole.Struct.(THEOCHEM). 280. 261-272 (1993)

[Publications] K.Suenobu: "A Study on Effect of Electric Field Strength of the Selectivity Filter on Ionic Selectrivity of the Sodium Channel with ab initio Molecular Orbital Calculations." J.Theoret.Biol.151. 395-403 (1993)

[Publications] K.Maekawa: "Statioanry Conditions of the Electronic Structures against the Extension of Molecular Systems and Their Application to the Elongation Method." J.Chem.Phys.98. 534-542 (1993)

[Publications] H.Hosoya: "On the Matching Properties of Three Fence Graphs." J.Math.Chem.12. 211-218 (1993)

[Publications] Y.-D.Gao: "Topological Factors Governing the HOMO-LUMO Band Gap of the Density of States of Periodic Hydrocarbon Polymer Networks." J.Math.Chem.12. 279-308 (1993)

[Publications] H.Narumi: "Generalized Expression of the Perfect Matching Number for 2x3xn Lattices." J.Math.Phys.34. 1043-1051 (1993)

[Publications] K.Watanabe: "An ab initio Study of Interaction of Carbon Monoxide and Metal Electrodes." Chem.Phys.Lett.209. 109-112 (1993)

[Publications] J.-I.Aihara: "Aromaticity of Multiply Charged Fullerene Ions." Bull.Chem.Soc.Jpn.66. 1955-1958 (1993)

[Publications] H.Hosoya: "Topological Twin Graphs.Smallest Pair of Isospectral Polyhedral Graphs with Eight Vertices." J.Chem.Inf.Comput.Sci.(印刷中). (1994)

[Publications] K.Nakada: "Electronic Band Structure of Penta-Heptagonal carbon Networks." J.Mol.Struct.(THEOCHEM). (印刷中). (1994)

[Publications] H.Hosoya: "New Functionality Materials,Vol.C,Synthetic Process and Control of Functionality Materials." Fundamental Analysis of the Topological Dependency of the Electronic Structure of Conductive Polymer Networks., 8 (1993)

[Publications] H.Hosoya: "Computer Aided Innovation of New Materials II.(M.Doyama,J.Kihara,M.Tanaka,R.Yamamoto Eds.),Elsevier,Amsterdam." 2-Dimensional Torus Benzenoids Whose Electronic States Rapidly Converges to Graphite., 4 (1993)

細矢治夫お茶の水女子大学, 理学部, 教授 (10017204)

[Publications] 小林久芳: "密度汎関数法によるMgO表面での水素、メタン分子の解離吸着" 触媒. 35. 106-109 (1993)