1994 Fiscal Year Annual Research Report

分子磁性の理論

Research Project

Project/Area Number	04242101
Research Institution	Osaka University
Principal Investigator	山口兆大阪大学, 理学部, 教授 (80029537)
Co-Investigator(Kenkyū-buntansha)	藪下聡慶応義塾大学, 理工学部, 助教授 (50210315) 北原和夫東京工業大学, 理学部, 教授 (20107692) 高橋實東京大学, 物性研究所, 教授 (40029731) 那須奎一郎高エネルギー物理学研究所, 教授 (90114595) 福留秀雄京都大学, 理学部, 教授 (90025289)
Keywords	有機強磁性体 / 量子化学計算 / ハバ-ドモデル / 共鳴ハートリー・フォック / 磁場効果 / スピン動力学 / 分子動力学 / SDW
Research Abstract	山口は開殻分子軌道(SOMO)の対称性に注目して分子間強磁性相互作用を実現するための軌道対称則を導出し,実験結果の得られているニトロキシド類に適用し,良好な一致を得た。さらに,理論的に強磁性相互作用が期待される新規分子骨格と分子積層様式を提案した。また,有機磁性金属の可能性を検討するため,各種モデル系のab initio計算を実行した。福留は分子内強磁性的相互作用を持つメタ・フェニレン・ビス・フェニルメチレンに正孔を導入した場合を共鳴ハートリー・フォック法で検討し,SDWポーラロンの量子運動のメカニズムを解明し,基底状態が四重項になることを示した。那須はC_<60>およびその結晶の光吸収スペクトルに対する励起子効果を拡張ハバ-ドモデルにより検討し,その重要性を示した。さらに,強い可視光により誘起される非弾性X線散乱の共鳴増幅を電子格子相互作用の視点より解明した。高橋はスピン1/2を持つ反強磁性ハイゼンベルグ鎖の帯磁率に磁場の関数として対数的アノマリーが存在しうることを理論的に証明し,数値計算によってもこの傾向を確認した。さらに,p-CDTVより構成される強磁性ハイゼンベルグ鎖の比熱を計算し,実測と良い一致を得た。薮下は気相における磁場効果の理論的研究の一環として,IC1分子の励起状態を高精度スピン軌道CI法を用いて研究し,原子間距離に対して数個のポテンシャル曲線を描き,非断熱相互作用について詳細に検討し,反応の分岐比を求めたところ,実験と良い一致を見た。北原は液相中におけるスピン動力学を検討するため,ラジカル対が遠隔対,近隔対の2状態をとる2状態モデルの解析解を求め,実験との対応を検討した。さらに,ゆらぎ力を入れた反応拡散方程式の解析も実行した。

Research Products

(42 results)

All Other

All Publications (42 results)

[Publications] M.Okumura,: "A MO-theoretical calculation of the antiferromagnetism in the g-phase of p- nitrophenyl nitronyl nitroxide." Chem.Phys.Lett.219(1). 36-44 (1994)
[Publications] K.Yamaguchi,: "Electronic Structures of Poly-Cations and -Anions of C_<60>.Possible Mechanisms of Organic Ferromagnetism" Chem.Phys.Lett.226. 372-380 (1994)
[Publications] M.Okumura,: "Theoretical studies of effective exchange interactions between molecular oxygens.Possibility of Haldane systems," J.Mol.Structure(Theochem). 310. 177-183 (1994)
[Publications] S.Yamanaka,: "EHF theory of chemical reactions IV.UNO CASSCF,UNO CASPT2 and R(U)HF coulpled-cluster(CC)wavefunctions," J.Mol.Strucxture(Theochem). 310. 205-218 (1994)
[Publications] S.Yamanaka,: "Heisenberg Model for Radical Reactions III.Direct exchange coupling between transition metal ion and triplet methylene," J.Mol.Strucxture(Theochem). 310. 185-196 (1994)
[Publications] S.Yamanaka,: "CASPT2 and MRMP2 calculations of potential curves and effective exchange integrals for the dimer of triplet methylene" Chem.Phys.Lett.225. 213-220 (1994)
[Publications] M.Okumura.: "Ferromagnetic intermolecular interaction of the cation radical of m-N-methylpyridinium nitronyl nitroxide.A CASSCF study" Chem.Phys.Lett.228. 575-582 (1994)
[Publications] S.Yamanaka,: "Effective exchange integrals for open-shell species by density functional methods" Chem.Phys.Lett.231. 25-33 (1994)
[Publications] S.Yamanaka,: "CASSCF and CASPT2 calculations of hole-doped polycarbenes.Possibilities of organic ferromagnetic conductors and metals" Chem.Phys.Lett.233. 257-265 (1995)
[Publications] S.Yamanaka,: "CASSCF and CASPT2 calculations of hole-doped amines with triplet carbene groups.Possibilities of high-Tc organic ferrimagnets." Chem.Phys.Lett.233. 88-94 (1995)
[Publications] S.Yamanaka,: "Theoretical studies of spin density populations on nitroxide and nitronylnitroxide derivatives" Chem.Phys.Lett.(in press).
[Publications] W,Mori: "Spin glass behavior of synthetic atacamite,Cu_2Cl(OH)_3." Mol.Cryst.Liq.Cryst.(in press).
[Publications] S.Yamanaka,: "Theoretical studies of spin populations on nitronyl nitroxide,phenyl nitronyl nitroxide and p-N N" Mol.Cryst Liq.Cryst.(in press).
[Publications] M.Fujiwara.: "Iron-schiff base magnetic polymers.Synthesis and characterization" Mol.Cryst.Liq.Cryst.(in press).
[Publications] T.Kawakami,: "Theoretical approaches to molecular magnetism II:No-overla and orientation principles for ferromagnetic interactions," Mol.Cryst.Liq.Cryst.(in press).
[Publications] M.Fujiwara.: "Magnetic properties of heteropolymetallic systems." Mol.Cryst.Liq.Cryst.(in press).
[Publications] M.Fujiwara.: "Molecular design of ferro(ferri)magnetic inorganic polymers and complexes" Mol.Cryst.Liq.Cryst.(in press).
[Publications] N.Tomita,: "The SDW-CDW phase transitions and quantum fluctuations in the one dimensional extended Hubbard model." Synthetic metals. (in press).
[Publications] S.Yamanaka,: "Quantum fluctuations in the one dimensional Hubbard model with a less than half filling," Synthetic metals. (in press).
[Publications] A.Ikawa,: "Electronic structures of ions of m-phenylene(bis phenyl methylene)" Molecular crystals and liquid crystals. (in press).
[Publications] H.Mizouchi,: "Design of donor oligomers with parallel spins upon electron transfer" J.Am.Chem.Soc.(in press).
[Publications] K.Nasu: "Resonance enhancement of inelastic X-ray scatterings induced by strong visible lights" J.Phys.Soc.Jpn. 2416-2427 (1994)
[Publications] T.Tsubo: "Theory for exciton effects on optical absorption spectra of C_<60> molecule and C_<60> crystal" J.Phys.Soc.Jpn. 2401-2409 (1994)
[Publications] T.Tsubo: "Theory for exciton effects on light absorption spectra of f.c.c. type C_<60> crystal" Solid.State.Commun.91. 907-911 (1994)
[Publications] A.Z.Chowdury: "T_<1u> Hubbard model for ferromagnetic and optical properties of potassium doped zeolite" Phys.and Chem.of Solids. (in press). (1994)
[Publications] M.Takahashi: "Analytical and numerical investigations of spin chains" Prog.Theoret.Phys.91. 1-15 (1994)
[Publications] H.Nakano: "Quantum Heisenberg chain with long-range ferromagnetic interactions at low temperature" J.Phys.Soc.Jpn. 63. 926-933 (1994)
[Publications] H.Nakamura: "The free energy and the scaling function on the ferromagnetic Heisenberg chain in a magnetic filed" J.Phys.Soc.Jpn. 63. 2563-2571 (1994)
[Publications] F.V.Kusmartsev,: "Strong correlations versus U-center pairing and fractional Aharonov-Bohm effect" Phys.Rev.B49. 49. 16234-16247 (1994)
[Publications] S.Eggert,: "Susceptibility of the spin 1/2 Heisenberg antiferromagnetic chain," Phys.Rev.Lett.73. 332-335 (1994)
[Publications] M.Takahashi: "Excitation spectrum of S=1 antiferromagnetic chains" Phys.Rev.B50. 50. 3045-3051 (1994)
[Publications] H.Nakano: "Quantum Heisenberg model with long-range ferromagnetic interactions" Phys.Rev.B50. 50. 10331-10335 (1994)
[Publications] M.Yajima: "Correlation functions of spin-1 XXZ chaon in a magnetic field" J.Phys.Soc.Jpn. 63. 3634-3632 (1994)
[Publications] M.Takahashi: "Qunatum Heisenberg ferromagnets with long-range interactions" J.Phys.Soc.Jpn. 63. 4256-4257 (1994)
[Publications] 関和彦: "Relative spatial diffusion in turbulent media" Physica A. 209. 369-384 (1994)
[Publications] J.Gorecki: "Molecular dynamics simulations of noneguilibrium spatial correlations in a reaction diffusion system" Physica A. 211. 327-343 (1994)
[Publications] 北原和夫: "General formula for the deformation of a plate due to surface stress" Jpn.J.App.Phys.33. 3673-3674 (1994)
[Publications] Y.Amatatsu: "Ab initio potential energy surfaces and trajectory studies of A-band photoddisociation dynamics:ICN-I+CN and I^*+CN"" J.Chem.Phys.100. 4894-4909 (1994)
[Publications] 坪富幸・那須奎一郎: "C_<60>での励起子効果と光吸収スペクトル" 固体物理, 200 (1994)
[Publications] 北原和夫・田中豊一編: "生命現象と物理学「いきもの」と「もの」の間" 朝倉書店, 161 (1994)
[Publications] 北原和夫・吉川研一: "非平衡系の科学I 反応・拡散・対流の現象論" 講談社サイエンティフィック, 210 (1994)
[Publications] 北原和夫: "非平衡系の科学II 緩和過程の統計力学" 講談社サイエンティフィック, 158 (1994)

1994 Fiscal Year Annual Research Report

分子磁性の理論

Principal Investigator

山口 兆 大阪大学, 理学部, 教授 (80029537)

Research Products

[Publications] M.Okumura,: "A MO-theoretical calculation of the antiferromagnetism in the g-phase of p- nitrophenyl nitronyl nitroxide." Chem.Phys.Lett.219(1). 36-44 (1994)

[Publications] K.Yamaguchi,: "Electronic Structures of Poly-Cations and -Anions of C_<60>.Possible Mechanisms of Organic Ferromagnetism" Chem.Phys.Lett.226. 372-380 (1994)

[Publications] M.Okumura,: "Theoretical studies of effective exchange interactions between molecular oxygens.Possibility of Haldane systems," J.Mol.Structure(Theochem). 310. 177-183 (1994)

[Publications] S.Yamanaka,: "EHF theory of chemical reactions IV.UNO CASSCF,UNO CASPT2 and R(U)HF coulpled-cluster(CC)wavefunctions," J.Mol.Strucxture(Theochem). 310. 205-218 (1994)

[Publications] S.Yamanaka,: "Heisenberg Model for Radical Reactions III.Direct exchange coupling between transition metal ion and triplet methylene," J.Mol.Strucxture(Theochem). 310. 185-196 (1994)

[Publications] S.Yamanaka,: "CASPT2 and MRMP2 calculations of potential curves and effective exchange integrals for the dimer of triplet methylene" Chem.Phys.Lett.225. 213-220 (1994)

[Publications] M.Okumura.: "Ferromagnetic intermolecular interaction of the cation radical of m-N-methylpyridinium nitronyl nitroxide.A CASSCF study" Chem.Phys.Lett.228. 575-582 (1994)

[Publications] S.Yamanaka,: "Effective exchange integrals for open-shell species by density functional methods" Chem.Phys.Lett.231. 25-33 (1994)

[Publications] S.Yamanaka,: "CASSCF and CASPT2 calculations of hole-doped polycarbenes.Possibilities of organic ferromagnetic conductors and metals" Chem.Phys.Lett.233. 257-265 (1995)

[Publications] S.Yamanaka,: "CASSCF and CASPT2 calculations of hole-doped amines with triplet carbene groups.Possibilities of high-Tc organic ferrimagnets." Chem.Phys.Lett.233. 88-94 (1995)

[Publications] S.Yamanaka,: "Theoretical studies of spin density populations on nitroxide and nitronylnitroxide derivatives" Chem.Phys.Lett.(in press).

[Publications] W,Mori: "Spin glass behavior of synthetic atacamite,Cu_2Cl(OH)_3." Mol.Cryst.Liq.Cryst.(in press).

[Publications] S.Yamanaka,: "Theoretical studies of spin populations on nitronyl nitroxide,phenyl nitronyl nitroxide and p-N N" Mol.Cryst Liq.Cryst.(in press).

[Publications] M.Fujiwara.: "Iron-schiff base magnetic polymers.Synthesis and characterization" Mol.Cryst.Liq.Cryst.(in press).

[Publications] T.Kawakami,: "Theoretical approaches to molecular magnetism II:No-overla and orientation principles for ferromagnetic interactions," Mol.Cryst.Liq.Cryst.(in press).

[Publications] M.Fujiwara.: "Magnetic properties of heteropolymetallic systems." Mol.Cryst.Liq.Cryst.(in press).

[Publications] M.Fujiwara.: "Molecular design of ferro(ferri)magnetic inorganic polymers and complexes" Mol.Cryst.Liq.Cryst.(in press).

[Publications] N.Tomita,: "The SDW-CDW phase transitions and quantum fluctuations in the one dimensional extended Hubbard model." Synthetic metals. (in press).

[Publications] S.Yamanaka,: "Quantum fluctuations in the one dimensional Hubbard model with a less than half filling," Synthetic metals. (in press).

[Publications] A.Ikawa,: "Electronic structures of ions of m-phenylene(bis phenyl methylene)" Molecular crystals and liquid crystals. (in press).

[Publications] H.Mizouchi,: "Design of donor oligomers with parallel spins upon electron transfer" J.Am.Chem.Soc.(in press).

[Publications] K.Nasu: "Resonance enhancement of inelastic X-ray scatterings induced by strong visible lights" J.Phys.Soc.Jpn. 2416-2427 (1994)

[Publications] T.Tsubo: "Theory for exciton effects on optical absorption spectra of C_<60> molecule and C_<60> crystal" J.Phys.Soc.Jpn. 2401-2409 (1994)

[Publications] T.Tsubo: "Theory for exciton effects on light absorption spectra of f.c.c. type C_<60> crystal" Solid.State.Commun.91. 907-911 (1994)

[Publications] A.Z.Chowdury: "T_<1u> Hubbard model for ferromagnetic and optical properties of potassium doped zeolite" Phys.and Chem.of Solids. (in press). (1994)

[Publications] M.Takahashi: "Analytical and numerical investigations of spin chains" Prog.Theoret.Phys.91. 1-15 (1994)

[Publications] H.Nakano: "Quantum Heisenberg chain with long-range ferromagnetic interactions at low temperature" J.Phys.Soc.Jpn. 63. 926-933 (1994)

[Publications] H.Nakamura: "The free energy and the scaling function on the ferromagnetic Heisenberg chain in a magnetic filed" J.Phys.Soc.Jpn. 63. 2563-2571 (1994)

[Publications] F.V.Kusmartsev,: "Strong correlations versus U-center pairing and fractional Aharonov-Bohm effect" Phys.Rev.B49. 49. 16234-16247 (1994)

[Publications] S.Eggert,: "Susceptibility of the spin 1/2 Heisenberg antiferromagnetic chain," Phys.Rev.Lett.73. 332-335 (1994)

[Publications] M.Takahashi: "Excitation spectrum of S=1 antiferromagnetic chains" Phys.Rev.B50. 50. 3045-3051 (1994)

[Publications] H.Nakano: "Quantum Heisenberg model with long-range ferromagnetic interactions" Phys.Rev.B50. 50. 10331-10335 (1994)

[Publications] M.Yajima: "Correlation functions of spin-1 XXZ chaon in a magnetic field" J.Phys.Soc.Jpn. 63. 3634-3632 (1994)

[Publications] M.Takahashi: "Qunatum Heisenberg ferromagnets with long-range interactions" J.Phys.Soc.Jpn. 63. 4256-4257 (1994)

[Publications] 関 和彦: "Relative spatial diffusion in turbulent media" Physica A. 209. 369-384 (1994)

[Publications] J.Gorecki: "Molecular dynamics simulations of noneguilibrium spatial correlations in a reaction diffusion system" Physica A. 211. 327-343 (1994)

[Publications] 北原 和夫: "General formula for the deformation of a plate due to surface stress" Jpn.J.App.Phys.33. 3673-3674 (1994)

[Publications] Y.Amatatsu: "Ab initio potential energy surfaces and trajectory studies of A-band photoddisociation dynamics:ICN-I+CN and I^*+CN"" J.Chem.Phys.100. 4894-4909 (1994)

[Publications] 坪富幸・那須奎一郎: "C_<60>での励起子効果と光吸収スペクトル" 固体物理, 200 (1994)

[Publications] 北原和夫・田中豊一編: "生命現象と物理学「いきもの」と「もの」の間" 朝倉書店, 161 (1994)

[Publications] 北原和夫・吉川研一: "非平衡系の科学I 反応・拡散・対流の現象論" 講談社サイエンティフィック, 210 (1994)

[Publications] 北原和夫: "非平衡系の科学II 緩和過程の統計力学" 講談社サイエンティフィック, 158 (1994)

山口兆大阪大学, 理学部, 教授 (80029537)

[Publications] 関和彦: "Relative spatial diffusion in turbulent media" Physica A. 209. 369-384 (1994)

[Publications] 北原和夫: "General formula for the deformation of a plate due to surface stress" Jpn.J.App.Phys.33. 3673-3674 (1994)