1992 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 / モンテカルロシミュレーション / 水クラスター / 非周期性高分子 / グラファイト / 遷移金属クラスター / 高分子成長反応
Research Abstract	1)個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(小林、舘脇)。数千個の点電荷がつくる靜電場に埋まれたLi^+_nF^-_<n-1>やLi^+_nF^-_<n+1>(n<15)クラスターのエネルギー状態を△SCF法で計算し、固体金属の状態密度を議論した。パラジウム結晶について、密度汎関数法で書かれたブロッホ関数でバンド構造の計算を行い、フェルミ準位、凝集エネルギー、格子定数及びバンドの分散関係を求めた。その結果、実験値や他の計算結果とほぼ一致する値が得られた。酸化マグネシウムを例にとり、イオン結晶での遠距離相互作用をとりいれる方法の検討も行った。 2)溶液内化学反応の動的過程に関する分子動力学論の展開(北浦、大峰、長嶋)。液体フッ化水素の熱力学的性質には、低温圧縮率が大きいことを除き、水のような異常性が見出されていない。両者の違いの原因を明らかにするため、液体HFについてモンテカルロシミュレーションを行い、分配関数から熱力学量を計算し、水素結合の効果を解析した。水クラスターと溶液のダイナミックス計算を行ない、ポテンシャルエネルギー面の構造とダイナミックス、また相転移との関係を明らかにした。静電緩和の解析から、液体の水とは違う1/fノイズ型の緩和現象を見出した。水和プロトンクラスターにおける分子間相互作用についての検討も行った。 3)高分子に特有の反応、及び高分子の成長反応の機構の分子軌道法理論の展開(今村、細矢)。Elongation法によって、非周期性高分子のいろいろなサイトにおける局所状態密度を計算する方法を確立した。直線上水素分子の配列した高分子系について適用し、abinitio計算の結果とよく合うことを確認した。グラファイトの電子構造に急速に収束するコロネンやピレンのトーラスネットワークのπ電子構造を計算し、その群論的な検討を行なった。

Research Products
(23 results)

All Other

All Publications (23 results)

[Publications] I.Gutman,H.Hosoya,G.Urakovic,L.Ristic: "Two variants of topological index and the relations between them." Bull.Chem.Soc.Jpn.65. 14-18 (1992)
[Publications] H.Hosoya,I.Gutman,J.Nilolic: "Topological indeces of unbranched catacondensed benzenoid hydrocarbons." Bull.Chem.Soc.Jpn.65. 2011-2015 (1992)
[Publications] K.Takano,M.Izuho,H.Hosoya: "Ab initio molecular orbital sutdy of electronic structures of closo-borane anions and closo-carboranes." J.Phys.Chem.96. 6962-6969 (1992)
[Publications] Y-D.Gao,H.Kumazaki,J.Terai,K.Chida,H.Hosoya: "Topological factors governing the HOMO-LUMO band gap of the density of states of periodic hydrocarbon polymer networks." J.Math.Chem.8. (1993)
[Publications] H.Narumi,H.Hosoya: "Generalized expression for the numbers of perfect matching of 2x3xn lattices." J.Math.Phys.(1993)
[Publications] Y.Aoki,and A.Imamura,: "A simple treatment to design NBMO degenerate systems in alternant and non-alternant thdrocarbons," Theoretica Chimica Acta,. 84. 155-180 (1992)
[Publications] S.Hayashi,and A.Imamura,: "A study of the polarization reversal in poly(vinyl fluoride)using molecul ar orbtial calculations" J.Polym.Sci.Part B Polym.Phys.,. 30. 769-773 (1992)
[Publications] Y.Aoki,and A.Imamura,: "Local density of states of aperiodic polymers using the localized orbital from ab initio elongation method," J.Chem.Phys.,. 97. 8432-8440 (1992)
[Publications] H.Kobayashi,A.St.Amant,D.R.Salahub,T.Ito: "Molecular Orbital Study of the Chemisorption of Small Molecules on MgO Surfaces" Proceedings of 10th International Congress on Catalysis. (1993)
[Publications] 小林久芳,D.R.Salahub,伊藤明恭: "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. (1993)
[Publications] M.Mimuro,U.Nagashima,S.Takaichi,Y.Nishimura,et al.: "Molecular structure and optical properties of carotenoids for the in vivo energy transfer function in the algal photosynthetic pigmen system" Biochimica et Biophysica Acta. 1098. 271-274 (1992)
[Publications] H.Oshio,U.Nagashima: "Design of a Homonuclear Ferromagnetic Chain:Structures and Magnetic Properties of Oxolato-Bridged Copper(II)Complexes with One-Dimensional." Inorg.Chem.31. 3295-3301 (1992)
[Publications] S.Nagaoka,A.Kuranaka,H.Tsuboi,U.Nagashima,et al.: "Mechanism of Antioxidant Reaction of Vitamin E.Charge Transfer and Tunneling Effect in Proton-Transfer Reaction." J.Phys.Chem.96. 2754-2761 (1992)
[Publications] U.Nagashima,K.Morokuma,H.Tanaka: "Ab Initio and Monte Carlo Study of the Structure and Stability of H^+_3(H_2)_n(n=3-16)." J.Phys.Chem.96. 4294-4300 (1992)
[Publications] K.Maekawa,and A.Imamura,: "Stationary conditions of the electronic structure against the extension of molecular systems and their application to the elongation method," J.Chem.Phys.,. 98. 534-542 (1993)
[Publications] H.Tatewaki,M.Tomonari: "The electronic structure of small transition metal clusters." Can.J.Chem.70. 642-656 (1992)
[Publications] T.Koga,H.Tatewaki,A.J.Thakkar: "Roothaan-Hartree-Fock wave functions for atoms with Z 54" J.Phys.B.
[Publications] M.Sasai,I.Ohmine,R.Ramaswamy: "Long Time Fluctuation of Liquid Water:1/f Spectrum of Energy Fluctuation in Hydrogenbond Network Rearrangement Dynamics." J.Chem.Phys.96. 3045-3053 (1992)
[Publications] I.Ohmine: "Ingerent Structure Analysis of Collective Motion and Fluctuation in Liquid Water" Italian Physical Society. (1993)
[Publications] D.Wales,I.Ohmine: "Structure,Dynamics and Thermodynamics of Model(H_2)_8 and(G_2O)_<20> Clusters" J.Chem.Phys.(1993)
[Publications] D.Wales,I.Ohmine: "Rearrangement Model of(H_2O)_8 and(H_2O)_<20> Clusters" J.Chem.Phys.(1993)
[Publications] H.Honda,K.Kitaura,K.Nishimoto: "Theoretical Study of Structure and Thermodynamic Properties of Liquid Hydrogen Fluoride." Bull.Chem.Soc.Jpn.65. 3122-3134 (1992)
[Publications] I.Ohmine,H.Tanaka: "Molecular Dynamics Simulations" Springer Series in Solid State Sciences Springer Verlag, 9 (1992)

1992 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] I.Gutman,H.Hosoya,G.Urakovic,L.Ristic: "Two variants of topological index and the relations between them." Bull.Chem.Soc.Jpn.65. 14-18 (1992)

[Publications] H.Hosoya,I.Gutman,J.Nilolic: "Topological indeces of unbranched catacondensed benzenoid hydrocarbons." Bull.Chem.Soc.Jpn.65. 2011-2015 (1992)

[Publications] K.Takano,M.Izuho,H.Hosoya: "Ab initio molecular orbital sutdy of electronic structures of closo-borane anions and closo-carboranes." J.Phys.Chem.96. 6962-6969 (1992)

[Publications] Y-D.Gao,H.Kumazaki,J.Terai,K.Chida,H.Hosoya: "Topological factors governing the HOMO-LUMO band gap of the density of states of periodic hydrocarbon polymer networks." J.Math.Chem.8. (1993)

[Publications] H.Narumi,H.Hosoya: "Generalized expression for the numbers of perfect matching of 2x3xn lattices." J.Math.Phys.(1993)

[Publications] Y.Aoki,and A.Imamura,: "A simple treatment to design NBMO degenerate systems in alternant and non-alternant thdrocarbons," Theoretica Chimica Acta,. 84. 155-180 (1992)

[Publications] S.Hayashi,and A.Imamura,: "A study of the polarization reversal in poly(vinyl fluoride)using molecul ar orbtial calculations" J.Polym.Sci.Part B Polym.Phys.,. 30. 769-773 (1992)

[Publications] Y.Aoki,and A.Imamura,: "Local density of states of aperiodic polymers using the localized orbital from ab initio elongation method," J.Chem.Phys.,. 97. 8432-8440 (1992)

[Publications] H.Kobayashi,A.St.Amant,D.R.Salahub,T.Ito: "Molecular Orbital Study of the Chemisorption of Small Molecules on MgO Surfaces" Proceedings of 10th International Congress on Catalysis. (1993)

[Publications] 小林 久芳,D.R.Salahub,伊藤 明恭: "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. (1993)

[Publications] M.Mimuro,U.Nagashima,S.Takaichi,Y.Nishimura,et al.: "Molecular structure and optical properties of carotenoids for the in vivo energy transfer function in the algal photosynthetic pigmen system" Biochimica et Biophysica Acta. 1098. 271-274 (1992)

[Publications] H.Oshio,U.Nagashima: "Design of a Homonuclear Ferromagnetic Chain:Structures and Magnetic Properties of Oxolato-Bridged Copper(II)Complexes with One-Dimensional." Inorg.Chem.31. 3295-3301 (1992)

[Publications] S.Nagaoka,A.Kuranaka,H.Tsuboi,U.Nagashima,et al.: "Mechanism of Antioxidant Reaction of Vitamin E.Charge Transfer and Tunneling Effect in Proton-Transfer Reaction." J.Phys.Chem.96. 2754-2761 (1992)

[Publications] U.Nagashima,K.Morokuma,H.Tanaka: "Ab Initio and Monte Carlo Study of the Structure and Stability of H^+_3(H_2)_n(n=3-16)." J.Phys.Chem.96. 4294-4300 (1992)

[Publications] K.Maekawa,and A.Imamura,: "Stationary conditions of the electronic structure against the extension of molecular systems and their application to the elongation method," J.Chem.Phys.,. 98. 534-542 (1993)

[Publications] H.Tatewaki,M.Tomonari: "The electronic structure of small transition metal clusters." Can.J.Chem.70. 642-656 (1992)

[Publications] T.Koga,H.Tatewaki,A.J.Thakkar: "Roothaan-Hartree-Fock wave functions for atoms with Z 54" J.Phys.B.

[Publications] M.Sasai,I.Ohmine,R.Ramaswamy: "Long Time Fluctuation of Liquid Water:1/f Spectrum of Energy Fluctuation in Hydrogenbond Network Rearrangement Dynamics." J.Chem.Phys.96. 3045-3053 (1992)

[Publications] I.Ohmine: "Ingerent Structure Analysis of Collective Motion and Fluctuation in Liquid Water" Italian Physical Society. (1993)

[Publications] D.Wales,I.Ohmine: "Structure,Dynamics and Thermodynamics of Model(H_2)_8 and(G_2O)_<20> Clusters" J.Chem.Phys.(1993)

[Publications] D.Wales,I.Ohmine: "Rearrangement Model of(H_2O)_8 and(H_2O)_<20> Clusters" J.Chem.Phys.(1993)

[Publications] H.Honda,K.Kitaura,K.Nishimoto: "Theoretical Study of Structure and Thermodynamic Properties of Liquid Hydrogen Fluoride." Bull.Chem.Soc.Jpn.65. 3122-3134 (1992)

[Publications] I.Ohmine,H.Tanaka: "Molecular Dynamics Simulations" Springer Series in Solid State Sciences Springer Verlag, 9 (1992)

細矢治夫お茶の水女子大学, 理学部, 教授 (10017204)

[Publications] 小林久芳,D.R.Salahub,伊藤明恭: "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. (1993)