1995 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)	小林久芳倉敷芸術科学大学, 産業科学技術部, 教授 (40128690) 北浦和夫大阪府立大学, 総合科学部, 教授 (30132723) 大峰巌名古屋大学, 理学部, 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	固体表面吸着反応 / 密度汎関数法 / 金属クラスター / 水クラスター / 分子動力学 / 高分子成長反応 / グラファイト / 生体関連分子
Research Abstract	1)金属表面の構造と触媒活性機構解明の精密分子軌道計算。酸化ケイ素に担持された酸化チタン触媒への酸素分子の吸着について密度汎関数法を用いて調べた。中心チタン原子の酸素配位構造と電荷が吸着の性を支配することが示された。(小林)Cu_n(n=1,2,5,13,76)という、銅クラスター電子状態を、甲木の開発した環境ポテンシャルの方法を使って求めた。この方法には従来不可欠とされたfitting parameterが一切存在しないので、実験値の対応は極めてよかった。(舘脇) 2)水溶液中の反応やプロトン移動ダイナミックスのシミュレーション。分子シミュレーション用ポテンシャルを計算するペア-近似法を開発した。任意性のあるパラメータを含めずに、精度良く大きな系のエネルギーを高速に計算できる。溶液反応のシミュレーションに有用であることが示された。(北浦)水のダイナミックスに関して、ポテンシャルエネルギー面の特徴を抽出し、構造変化の非統計性を明らかにした。また水クラスターへのプロトン付着のダイナミックスの分子動力学計算を行い、プロトン移動の機構とそれに伴うエネルギー緩和過程のダイナミックスを明らかにした。(大峰) 3)ポリマーネットワークの電子構造を計算するための最良モデルの探索。Elongation法をMOPACプログラムパッケージと結合させ構造最適化を行った。ポリエチレン、ポリアセチレン等に適用したところ、通常の分子軌道計算の結果と極めてよく一致した。(今村)グラファイトに急速に収束するコロネントーラスの6角形にあるラベリングをすると、グラファイト格子が隙間なくタイリングできる。このトーラスがグラファイトの電子構造を近似する良いモデルであることが示された。(細矢)

Research Products

(32 results)

All Other

All Publications (32 results)

[Publications] K.Nasu.T.Taketsugu,T.Nakano,U.Nagashima,H.Hosoya: "Stability of small fullerenes Cnn=36,40 and 60):A topological and molecular orbital approach" Theoretica Chimica Acta. 90. 75-86 (1995)
[Publications] M.Randic.H.Hosoya,K.Nadaka: "On construction of Clar structures for large benzenodis" Polycyclic Aromatic Compdounds. 4. 249-269 (1995)
[Publications] K.Ueno,U.Nagashima,K.Takano,H.Hosoya: "Spherical charge analysis with ab initio wave functions:Modified oxidation number of open shell molecules,CH2" Bulletin of the Chemical Society of Japan. 68. 1551-1557 (1995)
[Publications] H.Hosoya,Y.Ohkuma,Y.Tsukano,K.Nakada: "Multilayered cyclic fence graphs:Novel cubic graphs related to the graphite network" J.Chem.Inf.Comput.Sci.35. 351-356 (1995)
[Publications] H.Hosoya: "Number and shapes of the atomic orbitals of four and higher dimensional atom" J.Molecular Structure(THEOCHEM). 352/353. 561-565 (1995)
[Publications] S.Obara,et al.: "Quantum chemistry literature data base.Supplement 14 for Bibliography of abinitio calculations for 1994" J.Molecular Structure(THEOCHEM). 359. 1-421 (1995)
[Publications] Y.Isu,U.Nagashima,H.Hosoya,T.Aoyama: "Development of neural network simulator for structure-activity correlation of molecules(NECO)" J.Chemical Information and Computer Sciences. 36(印刷中). (1996)
[Publications] 井須芳美,長嶋雲兵,細矢治夫,大島茂,坂本曜子,青山智夫: "分子の構造活性相関解析のためのニューラルネットワークシミュレータ:Necoの開発(2)-多環式芳香族炭化水素(PAH)の^<13>C NMRケミカルシフトとその発癌性-" J.Chemical Software. 3(印刷中). (1996)
[Publications] H.Hosoya: "Multiayered cyclic fence graphs.Discovery of new series of graphs with exceedingly high symmetry" Katachi U Symmetry T.Ogawa,K.Miura,T.Masunari,D.Nagy(Eds.)Springer-Verlag,Tokyo. 195-200 (1996)
[Publications] Y.Aoki,A.Imamura: "An analytical Huckel-type approach to the relationship between Peierls instability in polyenes and interchain interaction" J.Chem.Phys.,. 103. 9726-9737 (1995)
[Publications] M.Mitani,A.Imamura: "A general quantum chemical aproach to study the locally perturbed periodic systems:A new development of the ab initio crystal elongation method" J.Chem.Phys.,. 103. 663-675 (1995)
[Publications] Y.Sugihara,R.Miyatake,I.Murata,A.Imamura: "5-Methyl-1-phenylpyrrolo〔3,4-djborepin:a Polarized Aromatic Molecule" J.Chem.Soc.,Chem.Commun.,. 1995. 1243-1250 (1995)
[Publications] M.Mitani,A.Imamura: "Electronic Structures of Large,Extended,Nonperiodic Systems by Using the Elongation Method,Model Calculations for the Cluster Series of a Polymer..." Int.J.Quantum Chem.,. 54. 167-196 (1995)
[Publications] K.Ueda,H.Ochiai,A.Imamura,S.Nakagawa: "An Investigation of the Conformation of β-Carrageenan by Molecular Mechanics and Molecular Dynamics Simulation" Bull.Chem.Soc.Jpn.,. 68. 95-106 (1995)
[Publications] Y.Kohno,K.Ueda,A.Imamura: "Molecular Dynamic Simulations of Initial Decomposition Process on the Unique N-N Bond on Nitramines in the Crystalline State" J.Phys.Chem.,. 100(in press). (1996)
[Publications] T.Koga,H.Aoki,H.Tatewaki: "Why do the second transition metal atoms prefer 5s^14d^<m+1> to 5s^2 4d^m?" Theoretica Chimica Acta. 92. 281-295 (1995)
[Publications] H.Tatewaki,M.Sekiya,F.Sasaki,O.Matsuoka,T.Koga: "The 6s and 4f ionized states of lantanides calculated by numerical and analytical Hartree-Fock methods" Physical Review A. 51. 197-203 (1995)
[Publications] T.Hashimoto,K.Hirao,H.Tatewaki: "Comments on Dunning's correlation-consistent basis sets" Chemical Physics Letters. 243. 190-192 (1995)
[Publications] T.Komatsu,T.Noro,F.Sasaki,H.Tatewaki: "Quality of the correlating functions from commonly used basis sets" Journal of Computational Chemistry. (印刷中). (1996)
[Publications] H.Tatewaki,S.Katsuki,Y.Sakai,E.Miyoshi: "Application of a model potential method by spectral representation technique to Cu clusters" Journal of Computational Chemistry. (印刷中). (1996)
[Publications] H.Tatewaki,E.Miyoshi: "The surface and bulk excitions in crystalline LiF" Surface Science. 327. 129-144 (1995)
[Publications] I.Ohmine: "“Liquid Water Dynamics;Collective motions,Fluctuation and Relaxation“,Feature Article" Journal of Physical Chemistry. 99. 6767-6776 (1995)
[Publications] S.Saito,I.Ohmine: "“Translational and orientational dynamics of a water cluster (H_2O)_<108> and liquid water,Analysis of neutron scattering and depolarized light scattering"" Journal of Chemical Physics. 102. 3566-3579 (1995)
[Publications] T.Komatsuzaki,I.Ohmine: "“Proton Transfer in Liquid Water II;A Semiempirical Method Describing the Potential Energy Surface"" Molecular Simulation. (印刷中). (1996)
[Publications] M.Matsumoto,I.Ohmine: "“A New Approach to The Dynamics of Hydrogen Bond Network in Liquid Water"," Journal of Chemical Physics. 104. 2705-2712 (1996)
[Publications] K.Honda,K.Kitaura,K.Nishimoto: "Monte Carlo Simulations of Liquid Ammonia and an Evaluation of the Thermodynamic Properties.The Comparative Study of NH_3,H_2O,and HF" Bull.Chem.Soc.Jpn.67. 2679-2684 (1994)
[Publications] K.Kitaura: "A Procedure to Generate Ab Initio Intermolecular Potential Function" Fluid Phase Equilibria. 104. 57-69 (1995)
[Publications] C.Muguruma,N.Koga,K.Kitaura,K.Morokuma: "The Potential Energy Function for a Ligarnd Substitution Reaction of Square-planar Platinum(II)Complex in Water.The Important Role of the Tree-body Effect" J.Chem.Phys.103. 9274-9291 (1995)
[Publications] H.Kobayashi: "Density functional study on the reaction of CO molecules with MgO surfaces" Catalysis Today. 23. 357-364 (1995)
[Publications] K.Tanaka,H.Kobayashi: "Band structure of orthorhombic Rb_1C_<60>" Chemical Physics Letters. 241. 149-153 (1995)
[Publications] T.Tashiro,H.Kobayashi: "Adsorption of CO on MgO surface.Characterization of absorbed species" Journal of Physical Chemistry. 99. 6115-6122 (1995)
[Publications] S.Kitagawa,H.Kobayashi: "An oxalae-linded copper(II)coordination polymer,[Cu2(oxalate)2(pyrazine)3]n,constructed with two differenct copper units:X-ray crystallographic and electnonic structures" Inorganic Chemistry. 34. 4790-4796 (1995)

1995 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] K.Nasu.T.Taketsugu,T.Nakano,U.Nagashima,H.Hosoya: "Stability of small fullerenes Cnn=36,40 and 60):A topological and molecular orbital approach" Theoretica Chimica Acta. 90. 75-86 (1995)

[Publications] M.Randic.H.Hosoya,K.Nadaka: "On construction of Clar structures for large benzenodis" Polycyclic Aromatic Compdounds. 4. 249-269 (1995)

[Publications] K.Ueno,U.Nagashima,K.Takano,H.Hosoya: "Spherical charge analysis with ab initio wave functions:Modified oxidation number of open shell molecules,CH2" Bulletin of the Chemical Society of Japan. 68. 1551-1557 (1995)

[Publications] H.Hosoya,Y.Ohkuma,Y.Tsukano,K.Nakada: "Multilayered cyclic fence graphs:Novel cubic graphs related to the graphite network" J.Chem.Inf.Comput.Sci.35. 351-356 (1995)

[Publications] H.Hosoya: "Number and shapes of the atomic orbitals of four and higher dimensional atom" J.Molecular Structure(THEOCHEM). 352/353. 561-565 (1995)

[Publications] S.Obara,et al.: "Quantum chemistry literature data base.Supplement 14 for Bibliography of abinitio calculations for 1994" J.Molecular Structure(THEOCHEM). 359. 1-421 (1995)

[Publications] Y.Isu,U.Nagashima,H.Hosoya,T.Aoyama: "Development of neural network simulator for structure-activity correlation of molecules(NECO)" J.Chemical Information and Computer Sciences. 36(印刷中). (1996)

[Publications] H.Hosoya: "Multiayered cyclic fence graphs.Discovery of new series of graphs with exceedingly high symmetry" Katachi U Symmetry T.Ogawa,K.Miura,T.Masunari,D.Nagy(Eds.)Springer-Verlag,Tokyo. 195-200 (1996)

[Publications] Y.Aoki,A.Imamura: "An analytical Huckel-type approach to the relationship between Peierls instability in polyenes and interchain interaction" J.Chem.Phys.,. 103. 9726-9737 (1995)

[Publications] M.Mitani,A.Imamura: "A general quantum chemical aproach to study the locally perturbed periodic systems:A new development of the ab initio crystal elongation method" J.Chem.Phys.,. 103. 663-675 (1995)

[Publications] Y.Sugihara,R.Miyatake,I.Murata,A.Imamura: "5-Methyl-1-phenylpyrrolo〔3,4-djborepin:a Polarized Aromatic Molecule" J.Chem.Soc.,Chem.Commun.,. 1995. 1243-1250 (1995)

[Publications] M.Mitani,A.Imamura: "Electronic Structures of Large,Extended,Nonperiodic Systems by Using the Elongation Method,Model Calculations for the Cluster Series of a Polymer..." Int.J.Quantum Chem.,. 54. 167-196 (1995)

[Publications] K.Ueda,H.Ochiai,A.Imamura,S.Nakagawa: "An Investigation of the Conformation of β-Carrageenan by Molecular Mechanics and Molecular Dynamics Simulation" Bull.Chem.Soc.Jpn.,. 68. 95-106 (1995)

[Publications] Y.Kohno,K.Ueda,A.Imamura: "Molecular Dynamic Simulations of Initial Decomposition Process on the Unique N-N Bond on Nitramines in the Crystalline State" J.Phys.Chem.,. 100(in press). (1996)

[Publications] T.Koga,H.Aoki,H.Tatewaki: "Why do the second transition metal atoms prefer 5s^14d^<m+1> to 5s^2 4d^m?" Theoretica Chimica Acta. 92. 281-295 (1995)

[Publications] H.Tatewaki,M.Sekiya,F.Sasaki,O.Matsuoka,T.Koga: "The 6s and 4f ionized states of lantanides calculated by numerical and analytical Hartree-Fock methods" Physical Review A. 51. 197-203 (1995)

[Publications] T.Hashimoto,K.Hirao,H.Tatewaki: "Comments on Dunning's correlation-consistent basis sets" Chemical Physics Letters. 243. 190-192 (1995)

[Publications] T.Komatsu,T.Noro,F.Sasaki,H.Tatewaki: "Quality of the correlating functions from commonly used basis sets" Journal of Computational Chemistry. (印刷中). (1996)

[Publications] H.Tatewaki,S.Katsuki,Y.Sakai,E.Miyoshi: "Application of a model potential method by spectral representation technique to Cu clusters" Journal of Computational Chemistry. (印刷中). (1996)

[Publications] H.Tatewaki,E.Miyoshi: "The surface and bulk excitions in crystalline LiF" Surface Science. 327. 129-144 (1995)

[Publications] I.Ohmine: "“Liquid Water Dynamics;Collective motions,Fluctuation and Relaxation“,Feature Article" Journal of Physical Chemistry. 99. 6767-6776 (1995)

[Publications] S.Saito,I.Ohmine: "“Translational and orientational dynamics of a water cluster (H_2O)_<108> and liquid water,Analysis of neutron scattering and depolarized light scattering"" Journal of Chemical Physics. 102. 3566-3579 (1995)

[Publications] T.Komatsuzaki,I.Ohmine: "“Proton Transfer in Liquid Water II;A Semiempirical Method Describing the Potential Energy Surface"" Molecular Simulation. (印刷中). (1996)

[Publications] M.Matsumoto,I.Ohmine: "“A New Approach to The Dynamics of Hydrogen Bond Network in Liquid Water"," Journal of Chemical Physics. 104. 2705-2712 (1996)

[Publications] K.Honda,K.Kitaura,K.Nishimoto: "Monte Carlo Simulations of Liquid Ammonia and an Evaluation of the Thermodynamic Properties.The Comparative Study of NH_3,H_2O,and HF" Bull.Chem.Soc.Jpn.67. 2679-2684 (1994)

[Publications] K.Kitaura: "A Procedure to Generate Ab Initio Intermolecular Potential Function" Fluid Phase Equilibria. 104. 57-69 (1995)

[Publications] C.Muguruma,N.Koga,K.Kitaura,K.Morokuma: "The Potential Energy Function for a Ligarnd Substitution Reaction of Square-planar Platinum(II)Complex in Water.The Important Role of the Tree-body Effect" J.Chem.Phys.103. 9274-9291 (1995)

[Publications] H.Kobayashi: "Density functional study on the reaction of CO molecules with MgO surfaces" Catalysis Today. 23. 357-364 (1995)

[Publications] K.Tanaka,H.Kobayashi: "Band structure of orthorhombic Rb_1C_<60>" Chemical Physics Letters. 241. 149-153 (1995)

[Publications] T.Tashiro,H.Kobayashi: "Adsorption of CO on MgO surface.Characterization of absorbed species" Journal of Physical Chemistry. 99. 6115-6122 (1995)

[Publications] S.Kitagawa,H.Kobayashi: "An oxalae-linded copper(II)coordination polymer,[Cu2(oxalate)2(pyrazine)3]n,constructed with two differenct copper units:X-ray crystallographic and electnonic structures" Inorganic Chemistry. 34. 4790-4796 (1995)

細矢治夫お茶の水女子大学, 理学部, 教授 (10017204)