1994 年度実績報告書

分子集合体の化学反応理論

研究課題

研究課題/領域番号	04243101
研究機関	お茶の水女子大学
研究代表者	細矢治夫お茶の水女子大学, 理学部, 教授 (10017204)
研究分担者	小林久芳京都府立大学, 生活科学部, 講師 (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)
キーワード	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
研究概要	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に一酸化炭素及び水素分子の吸着する反応を密度汎関数法によって精密な計算を行った結果は2報の論文に発表した。酸化亜鉛表面への二酸化炭素の吸着反応の結果の論文は印刷中である(小林)。イオン籠に埋め込まれたLiFクラスターの表面構造とエキシトンの挙動についての報文は現在印刷中。高温超伝導体(YBa_2Cu_3O_7)から抜き出したクラスターの電子構造の計算結果の報文は既に公表された(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大規模の分子動力学計算によって水クラスター及び液体の水のダイナミックスの解析を行い、誘電緩和、ラマン散乱、温度ゆらぎ等の物理量への影響を計算した。結果は2報に公表、2報は印刷中である(大峰)。 ab initio法で定めたポテンシャル関数を使って行ったアンモニア二量体と三量体の構造計算の結果は、ab initio計算の結果を良く再現するが、液体アンモニアについては改善の余地がある。報文は現在印刷中(北浦)。 3)高分子の成長反応を追跡するための分子軌道理論とグラフ理論の展開これまでに開発したelongation法を分子軌道計算プログラムパッケージMOPACと組み合わせることによって、オリゴペプチドのように大きな生体関連分子に適用することが可能になった。報文は現在執筆中(今村)。ベンゼン、コロネンの系列から生ずる仮想的なトーラスネットワークの系列が、純グラフ理論的に提出したmulti-layered cyclic fence graphの中の一部の系列と一致することが確認され、それらの電子構造がグラファイトに収束することの数学的保証が得られた。報文は1報印刷公表された。続きは執筆中(細矢)。

研究成果
(47件)

すべてその他

すべて文献書誌 (47件)

[文献書誌] H.Hosoya: "Topological twin graphs.Smallest pair of isospectral polyhedral graphs with eight vertices." J.Chem.Inf.Comput.Sci.34. 428-431 (1994)
[文献書誌] H.Hosoya: "Efficient way for factorizing the characteristic.polynomial of highly symetric graphs such as buckminsterfullerene" Fullerene Sci.Tech.2. 381-393 (1994)
[文献書誌] K.Nakada: "Electronic band structures of penta-heptagonal carbon networks." J.Mol.Struct.(THEOCHEM). 311. 79-86 (1994)
[文献書誌] K.Nasu: "Stability of small fullerenes Cn(n=36,40 and 60):Topological and molecular orbital approach." Theor.Chim.Acta. 90. 75-86 (1995)
[文献書誌] J.-I.Aihara: "Aromatic charcter of graphite and carbon nanotubes." Synth.Metals. 64. 309-313 (1994)
[文献書誌] M.Omote: "Tables of topological characteristics of polyhedral graphs with eight vertices." Natl.Sci.Rept.Ochanomizu University. 45. 29-65 (1994)
[文献書誌] K.Watanabe: "An ab initio study of adsorbed carbon monoxide on a metal electrode by cluster model." Appl.Surf.Sci.75. 121-124 (1994)
[文献書誌] M.Randic: "On enumeration of Kekule structures for benzenoid tori" Natl.Sci.Rept.Ochanomizu University. 45. 101-119 (1994)
[文献書誌] H.Narumi: "An expression for the perfect matching numbers of cubic 2xmxn lattices and their asymptotic values." J.Math.Chem.16. 221-228 (1994)
[文献書誌] I.Gutman: "Some topological properties of circulanes." Z.Naturforsch.(in press). (1994)
[文献書誌] Y.Isu: "Development of NEural network simulator for structureactivity COrrelation of molecules:NECO." Chem.Software. 2. 76-95 (1994)
[文献書誌] H.Hosoya: "Number and shapes of the atomic orbitals of four and higher dimensional atoms." J.Mol.Struct.(THEOCHEM). (in press). (1995)
[文献書誌] H.Hosoya: "Multi-layered cyclic fence graphs:Novel cubic graphs related to the graphite network." J.Chem.Inf.Comput.Sci.(in press). (1995)
[文献書誌] M.Randic: "On construction of Clar structures for large benzenoids." J.Polycycl.Arom.Hydrocarbons. (in press). (1995)
[文献書誌] M.Mitani: "Application of the elongation method tothe calculation of electronic structures of the interface and the local." J.Chem.Phys.101. 7712-7728 (1994)
[文献書誌] M.Mitani: "A novel molecular orbital method for the calculations of polymer systems with local aperiodic part." J.Chem.Phys.100. 2346-2358 (1994)
[文献書誌] A.Imamura: "Calcualtions of the electronic structure of various aperiodic polymers by an elongation method." Intl.J.Quant.Chem.52. 309-319 (1994)
[文献書誌] Y.Aoki: "A density functional elongation method for the theoretical synthesis of aperiodic polymers." Intl.J.Quant.Chem.52. 267-280 (1994)
[文献書誌] H.Kubota: "Ab initio study of the relationship between the pressure and the change in the dipole moment of a molecule." Bull.Chem.Soc.Jpn.67. 13-20 (1994)
[文献書誌] Y.Sugihara: "Thienoborepins:Conjugation characteristics oin boron heterocycles" Tetrahedron. 50. 6495-6504 (1994)
[文献書誌] Y.Kohno: "A relationship between the impact sensitivity and the electronic structures for the unique N-N bonds." Combust.Flame. 96. 343-350 (1994)
[文献書誌] T.Itaya: "Charge-transfer complexation in aqueous polyelectrolyte solution.1.Complexation between DMAS and AOS ions." Bull Chem.Soc.Jpn.67. 1538-1543 (1994)
[文献書誌] T.Itaya: "Charge-transfer complexation in aqueous polyelectrolyte solution.2.Interaction between polycations and CTC." Bull Chem.Soc.Jpn.67. 2047-2052 (1994)
[文献書誌] T.Itaya: "Stacking interaction of naphthalenesulfonate ions around poly(allylammonium)cation" Macromolecules. 26. 6021-6026 (1994)
[文献書誌] M.Mitani: "Model calculations of molecular extension and crystal growth by using the elongation method." Intl.J.Quant.Chem.(in press). (1995)
[文献書誌] T.Komatuzaki: "Energetics of proton transfer in liquid water.I.Abinitio study for origin of many body interaction." Chem.Phys.180. 239-269 (1994)
[文献書誌] M.Cho: "Instantaneous normal mole analysis of liquid water." J.Chem.Phys.100. 6672-6683 (1994)
[文献書誌] S.Saito: "Dynamics and relaxation of an intermediate size water cluster(H_2O)108." J.Chem.Phys.101. 6063-6075 (1994)
[文献書誌] I.Ohmine: "Liquid water dynamics;Collective motions,fluctuation and relaxation." J.Phys.Chem.(in press). (1995)
[文献書誌] S.Saito: "Translational and orientational dynamics of a water cluster(H_2O)108 and liquid water" J.Chem.Phys.102(in press). (1995)
[文献書誌] T.Koga: "Numerical Hartree-Fock energies of singly-charged cations and anions wtih N 54." J.Chem.Phys.100. 8140-8144 (1994)
[文献書誌] H.Tatewaki: "Numerical Hartree-Fock energies of low-lying excited states of neutral atoms with Z 18." J.Chem.Phys.101. 4945-4948 (1994)
[文献書誌] H.Tatewaki: "Numerical Hartree-Fock energies of low-lying excited states of neutral atoms with 19 Z 36." Phys.Rev.Lett.228. 562-567 (1994)
[文献書誌] T.Koga: "Doubly even-tempered Roothaan-Hartree-Fock wave functions for the atoms He through Xe." Theor.Chim.Acta. 88. 273-283 (1994)
[文献書誌] H.Tatewaki: "The 6s and 4f ionized states of lantanides calculated by numerical and analytical Hartree-Fock methods." Phys.Rev.(in press). (1995)
[文献書誌] T.Noro: "The ground state of Fe_2 molecule." J.Chem.Phys.100. 452-456 (1994)
[文献書誌] H.Tatewaki: "Electronic structure of a cluster taken from high-Tcsuper conductor of YBa_2Cu_3O_7 embedded in ionic cage." Jap.J.Appl.Phys.33. 92-96 (1994)
[文献書誌] H.Tatewaki: "The surface and bulk excitons in crystalline LiF・Li^+_mF^-_m embedded in ionic cage." Surf.Sci.(in press). (1995)
[文献書誌] Y.Maeda: "Rearrangement of(polymethoxybenzyl)ammonium N-methylide" J.Org.Chem.(in press). (1995)
[文献書誌] T.Asada: "Melting phenomenoa of C1^-(H_2O)_2 clusters." J.Mol.Struct.(THEOCHEM). 224. 149-153 (1994)
[文献書誌] C.Muguruma: "Potential energy surface for the ligand substitution reaction of the square-planar platinum(II)complex." Chem.Phys.Lett.224. 139-144 (1994)
[文献書誌] T.Asada: "Theoretical study of binding enthalpies and populations of isomers of Cl^-(H_2O)_n clusters at RT." J.Phys.Chem.97. 7724-7729 (1993)
[文献書誌] H.Kobayashi: "Dissociative adsorption of hydrogen molecule on MgO surfaces by density functional method." J.Phys.Chem.98. 5487-5492 (1994)
[文献書誌] H.Kobayashi: "Density functional study on the reaction of CO molecules with MgO surfaces." Catalysis Today. (in press). (1995)
[文献書誌] H.Kobayashi: "密度汎関数法の最近の進歩と表面科学への応用" 表面科学. 15. 198-203 (1994)
[文献書誌] H.Kobayashi: "酸化マグネシウム表面へのCO分子の吸着と反応に関する密度汎関数" 触媒. 36. 370-373 (1994)
[文献書誌] H.Hosoya: "Introduction to Graph Theory,Chapter 1 in“Graph Theory Approaches to Chemical Reactivity"" Kluger Academic Publication,New York, 36 (1994)

1994 年度 実績報告書

分子集合体の化学反応理論

研究代表者

細矢 治夫 お茶の水女子大学, 理学部, 教授 (10017204)

研究成果

[文献書誌] H.Hosoya: "Topological twin graphs.Smallest pair of isospectral polyhedral graphs with eight vertices." J.Chem.Inf.Comput.Sci.34. 428-431 (1994)

[文献書誌] H.Hosoya: "Efficient way for factorizing the characteristic.polynomial of highly symetric graphs such as buckminsterfullerene" Fullerene Sci.Tech.2. 381-393 (1994)

[文献書誌] K.Nakada: "Electronic band structures of penta-heptagonal carbon networks." J.Mol.Struct.(THEOCHEM). 311. 79-86 (1994)

[文献書誌] K.Nasu: "Stability of small fullerenes Cn(n=36,40 and 60):Topological and molecular orbital approach." Theor.Chim.Acta. 90. 75-86 (1995)

[文献書誌] J.-I.Aihara: "Aromatic charcter of graphite and carbon nanotubes." Synth.Metals. 64. 309-313 (1994)

[文献書誌] M.Omote: "Tables of topological characteristics of polyhedral graphs with eight vertices." Natl.Sci.Rept.Ochanomizu University. 45. 29-65 (1994)

[文献書誌] K.Watanabe: "An ab initio study of adsorbed carbon monoxide on a metal electrode by cluster model." Appl.Surf.Sci.75. 121-124 (1994)

[文献書誌] M.Randic: "On enumeration of Kekule structures for benzenoid tori" Natl.Sci.Rept.Ochanomizu University. 45. 101-119 (1994)

[文献書誌] H.Narumi: "An expression for the perfect matching numbers of cubic 2xmxn lattices and their asymptotic values." J.Math.Chem.16. 221-228 (1994)

[文献書誌] I.Gutman: "Some topological properties of circulanes." Z.Naturforsch.(in press). (1994)

[文献書誌] Y.Isu: "Development of NEural network simulator for structureactivity COrrelation of molecules:NECO." Chem.Software. 2. 76-95 (1994)

[文献書誌] H.Hosoya: "Number and shapes of the atomic orbitals of four and higher dimensional atoms." J.Mol.Struct.(THEOCHEM). (in press). (1995)

[文献書誌] H.Hosoya: "Multi-layered cyclic fence graphs:Novel cubic graphs related to the graphite network." J.Chem.Inf.Comput.Sci.(in press). (1995)

[文献書誌] M.Randic: "On construction of Clar structures for large benzenoids." J.Polycycl.Arom.Hydrocarbons. (in press). (1995)

[文献書誌] M.Mitani: "Application of the elongation method tothe calculation of electronic structures of the interface and the local." J.Chem.Phys.101. 7712-7728 (1994)

[文献書誌] M.Mitani: "A novel molecular orbital method for the calculations of polymer systems with local aperiodic part." J.Chem.Phys.100. 2346-2358 (1994)

[文献書誌] A.Imamura: "Calcualtions of the electronic structure of various aperiodic polymers by an elongation method." Intl.J.Quant.Chem.52. 309-319 (1994)

[文献書誌] Y.Aoki: "A density functional elongation method for the theoretical synthesis of aperiodic polymers." Intl.J.Quant.Chem.52. 267-280 (1994)

[文献書誌] H.Kubota: "Ab initio study of the relationship between the pressure and the change in the dipole moment of a molecule." Bull.Chem.Soc.Jpn.67. 13-20 (1994)

[文献書誌] Y.Sugihara: "Thienoborepins:Conjugation characteristics oin boron heterocycles" Tetrahedron. 50. 6495-6504 (1994)

[文献書誌] Y.Kohno: "A relationship between the impact sensitivity and the electronic structures for the unique N-N bonds." Combust.Flame. 96. 343-350 (1994)

[文献書誌] T.Itaya: "Charge-transfer complexation in aqueous polyelectrolyte solution.1.Complexation between DMAS and AOS ions." Bull Chem.Soc.Jpn.67. 1538-1543 (1994)

[文献書誌] T.Itaya: "Charge-transfer complexation in aqueous polyelectrolyte solution.2.Interaction between polycations and CTC." Bull Chem.Soc.Jpn.67. 2047-2052 (1994)

[文献書誌] T.Itaya: "Stacking interaction of naphthalenesulfonate ions around poly(allylammonium)cation" Macromolecules. 26. 6021-6026 (1994)

[文献書誌] M.Mitani: "Model calculations of molecular extension and crystal growth by using the elongation method." Intl.J.Quant.Chem.(in press). (1995)

[文献書誌] T.Komatuzaki: "Energetics of proton transfer in liquid water.I.Abinitio study for origin of many body interaction." Chem.Phys.180. 239-269 (1994)

[文献書誌] M.Cho: "Instantaneous normal mole analysis of liquid water." J.Chem.Phys.100. 6672-6683 (1994)

[文献書誌] S.Saito: "Dynamics and relaxation of an intermediate size water cluster(H_2O)108." J.Chem.Phys.101. 6063-6075 (1994)

[文献書誌] I.Ohmine: "Liquid water dynamics;Collective motions,fluctuation and relaxation." J.Phys.Chem.(in press). (1995)

[文献書誌] S.Saito: "Translational and orientational dynamics of a water cluster(H_2O)108 and liquid water" J.Chem.Phys.102(in press). (1995)

[文献書誌] T.Koga: "Numerical Hartree-Fock energies of singly-charged cations and anions wtih N 54." J.Chem.Phys.100. 8140-8144 (1994)

[文献書誌] H.Tatewaki: "Numerical Hartree-Fock energies of low-lying excited states of neutral atoms with Z 18." J.Chem.Phys.101. 4945-4948 (1994)

[文献書誌] H.Tatewaki: "Numerical Hartree-Fock energies of low-lying excited states of neutral atoms with 19 Z 36." Phys.Rev.Lett.228. 562-567 (1994)

[文献書誌] T.Koga: "Doubly even-tempered Roothaan-Hartree-Fock wave functions for the atoms He through Xe." Theor.Chim.Acta. 88. 273-283 (1994)

[文献書誌] H.Tatewaki: "The 6s and 4f ionized states of lantanides calculated by numerical and analytical Hartree-Fock methods." Phys.Rev.(in press). (1995)

[文献書誌] T.Noro: "The ground state of Fe_2 molecule." J.Chem.Phys.100. 452-456 (1994)

[文献書誌] H.Tatewaki: "Electronic structure of a cluster taken from high-Tcsuper conductor of YBa_2Cu_3O_7 embedded in ionic cage." Jap.J.Appl.Phys.33. 92-96 (1994)

[文献書誌] H.Tatewaki: "The surface and bulk excitons in crystalline LiF・Li^+_mF^-_m embedded in ionic cage." Surf.Sci.(in press). (1995)

[文献書誌] Y.Maeda: "Rearrangement of(polymethoxybenzyl)ammonium N-methylide" J.Org.Chem.(in press). (1995)

[文献書誌] T.Asada: "Melting phenomenoa of C1^-(H_2O)_2 clusters." J.Mol.Struct.(THEOCHEM). 224. 149-153 (1994)

[文献書誌] C.Muguruma: "Potential energy surface for the ligand substitution reaction of the square-planar platinum(II)complex." Chem.Phys.Lett.224. 139-144 (1994)

[文献書誌] T.Asada: "Theoretical study of binding enthalpies and populations of isomers of Cl^-(H_2O)_n clusters at RT." J.Phys.Chem.97. 7724-7729 (1993)

[文献書誌] H.Kobayashi: "Dissociative adsorption of hydrogen molecule on MgO surfaces by density functional method." J.Phys.Chem.98. 5487-5492 (1994)

[文献書誌] H.Kobayashi: "Density functional study on the reaction of CO molecules with MgO surfaces." Catalysis Today. (in press). (1995)

[文献書誌] H.Kobayashi: "密度汎関数法の最近の進歩と表面科学への応用" 表面科学. 15. 198-203 (1994)

[文献書誌] H.Kobayashi: "酸化マグネシウム表面へのCO分子の吸着と反応に関する密度汎関数" 触媒. 36. 370-373 (1994)

[文献書誌] H.Hosoya: "Introduction to Graph Theory,Chapter 1 in“Graph Theory Approaches to Chemical Reactivity"" Kluger Academic Publication,New York, 36 (1994)

1994 年度実績報告書

細矢治夫お茶の水女子大学, 理学部, 教授 (10017204)