2000 Fiscal Year Annual Research Report

集積型金属錯体の電子構造理論

Research Project

Project/Area Number	10149105
Research Institution	Osaka University
Principal Investigator	山口兆大阪大学, 大学院・理学研究科, 教授 (80029537)
Co-Investigator(Kenkyū-buntansha)	米満賢治岡崎国立共同研究機構, 分子科学研究所, 助教授 (60270823) 古賀伸明名古屋大学, 人間情報学部, 助教授 (80186650) 川村尚岐阜大学, 工学部, 教授 (40026125)
Keywords	有効交換積分 / ab initio計算 / K_2NiF_4型磁性体 / 四核クラスター / 経路積分セントロイド / 量子スピン系 / 量子マスター方程式 / メゾスコピック系
Research Abstract	本年度には,ンコリニアーなスピン配置を有する分子磁性体をハートリー・フォック(GHF)法および密度汎関数(GDFT)法で計算するためのab initioプログラムの開発を行ない,いくつかの基本的磁性クラスターに適用し,良好な結果を得た. さらに,GHF法を出発点として,励起状態を求めるためにタム・ダンコフおよびRPA計算を行なうプログラムを開発し,磁性クラスターに適用し,実測の傾向を再現することを確かめた. さらに,分子磁性体のバルクの磁化を計算するために遺伝的アルゴリズムを使用する手法を磁化計算に導入し,磁化曲線を理論的に求めることが出来た. 本年度は,まず「分子磁性の理論」というタイトルで集大成(英語40頁)のレビューを出版した.一方,原著論文の方は,密度汎関数(GFT)法を用いてスピン間の有効交換相互作用(Jab)を計算する場合に大切となる種々の方法論上の問題点の解決とその有効性を証明するための計算を行ない,J.Chem.Phys.に2報発表した. さらに,これらの手法を2核マンガン酵素錯体,K_2NiF_4型の銅,ニッケル,マンガンハロゲン(X=Ci,F)4クラスターにおけるJab値の計算に適用し,実験値と良い一致を得た.さらに,同型の銅,ニッケル,マンガン酵素4クラスターにおけるJab値の計算も実行したが,従来の結果を著しく改善する結果が得られた. また,スピンダイナミックスの理論的解析を行うために経路積分セントロイド動力学(CMD)法をスピントンネリングの問題に適用し,その量子効果を明らかにした.さらに量子スピン系におけるスピン不純物の効果とスピン動力学を検討するために,量子マスター方程式を数値的に解くプログラムを開発し,メゾスコピックススピンクラスターを適用した.

Research Products
(19 results)

All Other

All Publications (19 results)

[Publications] Hidemi Nagao: "Theoretical Studies on Effective Spin Alignments and Macroscopic Spin Tunneling in Polynuclear Manganese and Related Complexes and Their Mesoscopic Clustrs"Coodination Chemistry Reviews. 198. 265-295 (2000)
[Publications] Syusuke Yamanaka: "Generalized Spin Density Functional Theory for Non-Collinear Molecular Magnetism"Internatinal Journal of Quantum Chemistry. 80. 664-671 (2000)
[Publications] Akihumu Oda: "Theoretical Studies on Magnetic Behavior in Clusters by thc Genetic Algorithms"Internatinal Journal of Quantum Chemistry. 80. 646-656 (2000)
[Publications] Hidemi Nagao: "Theoretical Studies on Superconducting and Other Phases : Triplet Superconductivity,Ferromagnetism and Ferromagnetic Metals"Internatinal Journal of Quantum Chemistry. 80. 721-732 (2000)
[Publications] Yu Takano: "Density functional and post Hartree-Fock studies on the effective exchange interaction of d-π-d conjugated systems involving m-phenylene type bridge"Internatinal Journal of Quantum Chemistry. 80. 681-691 (2000)
[Publications] Yasuteru Shigeta: "Theoretical Study on Dependency of Conductivity on Structure of the Proton-and Electron-Coupled System"Internatinal Journal of Quantum Chemistry. 80. 882-891 (2000)
[Publications] Hidemi Nagao: "Theoretical studies on anamalous phases of photodoped systems two-band model"Journal of Chemical Physics. 113. 11237-11244 (2000)
[Publications] Masaki Mitani: "Density Functional Study of Intramolecular Ferromagnetic Interaction Through m-Phenylene Coupling Unit (II) : Examination of Functional Dependence"Journal of Chemical Physics. 113. 10486-10504 (2000)
[Publications] Masaki Mitani: "Density Functional Study of Intramolecular Ferromagnetic Interaction Through m-Phenylene Coupling Unit (I): UBLYP, UB3LYP and UHF Calculations"Journal of Chemical Physics. 113. 4035-4051 (2000)
[Publications] Takao Kobayashi: "Frequency-dependent second hyperpolarizabilities in the time-dependent restricted open-shell Hartree-Fock theory : Application to the Li, Na, L, and N atoms"Journal of Chemical Physics. 112. 7903-7018 (2000)
[Publications] Masamichi Nishino: "Local Magnetic Structure due to Inhomogeneity of Interaction in S=1/2 Antiferro-magnetic Chains"Physical Review B. 62. 4033-4040 (2000)
[Publications] Masamichi Nishino: "Local Magnetic Structures induced by inhomogeneities of the lattice in S-1/2 bond-alternating chains and their responce to a time-dependent magnetic field with noise "Physical Review B. 62. 9463-9471 (2000)
[Publications] Daisuke Yamaki: "MP2, Tamm-Dancoff and RPA methods based on the generalized HF solution"Internatinal Journal of Quantum Chemistry. 80. 701-707 (2000)
[Publications] Masayoshi Nakano: "Intermolecular-interaction effects on quantum-phase and information-entropy dynamics of dimers interacting with a single-mode coherent field"Chemical Physics Letters. 324. 289-300 (2000)
[Publications] Tomohisa Soda: "Ab initio Computations of Effective Exchange Integrals for H-H, H-He-H and Mn_2O_2 Complex.Comparison of Broken-Symmetry Approaches"Chemical Physics Letters. 319. 223-230 (2000)
[Publications] Masayoshi Nakano: "Electron-correlation Dynamics of a One-dimensional H2 Model in a Quantized Photon Field"Chemical Physics Letters. 317. 103-108 (2000)
[Publications] Yasuteru Shigeta: "Quantum Spin Dynamics by Path Integral Centroid MolecularDynamics Method"Progress of Theoretical Physics Supplement. 138. 533-534 (2000)
[Publications] Yasuteru Shigeta: "Theoretical Studies on Network Systems with Interspin Interactions by Using the Generatic Algorithm"Progress of Theoretical Physics Supplement. 138. 464-465 (2000)
[Publications] Kizashi Yamaguchi: "Theory of Molecular Magnetism in Molecular Magnetism"Kodansha Gordon and Breach. 347 (2000)

2000 Fiscal Year Annual Research Report

集積型金属錯体の電子構造理論

Principal Investigator

山口 兆 大阪大学, 大学院・理学研究科, 教授 (80029537)

Research Products

[Publications] Hidemi Nagao: "Theoretical Studies on Effective Spin Alignments and Macroscopic Spin Tunneling in Polynuclear Manganese and Related Complexes and Their Mesoscopic Clustrs"Coodination Chemistry Reviews. 198. 265-295 (2000)

[Publications] Syusuke Yamanaka: "Generalized Spin Density Functional Theory for Non-Collinear Molecular Magnetism"Internatinal Journal of Quantum Chemistry. 80. 664-671 (2000)

[Publications] Akihumu Oda: "Theoretical Studies on Magnetic Behavior in Clusters by thc Genetic Algorithms"Internatinal Journal of Quantum Chemistry. 80. 646-656 (2000)

[Publications] Hidemi Nagao: "Theoretical Studies on Superconducting and Other Phases : Triplet Superconductivity,Ferromagnetism and Ferromagnetic Metals"Internatinal Journal of Quantum Chemistry. 80. 721-732 (2000)

[Publications] Yu Takano: "Density functional and post Hartree-Fock studies on the effective exchange interaction of d-π-d conjugated systems involving m-phenylene type bridge"Internatinal Journal of Quantum Chemistry. 80. 681-691 (2000)

[Publications] Yasuteru Shigeta: "Theoretical Study on Dependency of Conductivity on Structure of the Proton-and Electron-Coupled System"Internatinal Journal of Quantum Chemistry. 80. 882-891 (2000)

[Publications] Hidemi Nagao: "Theoretical studies on anamalous phases of photodoped systems two-band model"Journal of Chemical Physics. 113. 11237-11244 (2000)

[Publications] Masaki Mitani: "Density Functional Study of Intramolecular Ferromagnetic Interaction Through m-Phenylene Coupling Unit (II) : Examination of Functional Dependence"Journal of Chemical Physics. 113. 10486-10504 (2000)

[Publications] Masaki Mitani: "Density Functional Study of Intramolecular Ferromagnetic Interaction Through m-Phenylene Coupling Unit (I): UBLYP, UB3LYP and UHF Calculations"Journal of Chemical Physics. 113. 4035-4051 (2000)

[Publications] Takao Kobayashi: "Frequency-dependent second hyperpolarizabilities in the time-dependent restricted open-shell Hartree-Fock theory : Application to the Li, Na, L, and N atoms"Journal of Chemical Physics. 112. 7903-7018 (2000)

[Publications] Masamichi Nishino: "Local Magnetic Structure due to Inhomogeneity of Interaction in S=1/2 Antiferro-magnetic Chains"Physical Review B. 62. 4033-4040 (2000)

[Publications] Masamichi Nishino: "Local Magnetic Structures induced by inhomogeneities of the lattice in S-1/2 bond-alternating chains and their responce to a time-dependent magnetic field with noise "Physical Review B. 62. 9463-9471 (2000)

[Publications] Daisuke Yamaki: "MP2, Tamm-Dancoff and RPA methods based on the generalized HF solution"Internatinal Journal of Quantum Chemistry. 80. 701-707 (2000)

[Publications] Masayoshi Nakano: "Intermolecular-interaction effects on quantum-phase and information-entropy dynamics of dimers interacting with a single-mode coherent field"Chemical Physics Letters. 324. 289-300 (2000)

[Publications] Tomohisa Soda: "Ab initio Computations of Effective Exchange Integrals for H-H, H-He-H and Mn_2O_2 Complex.Comparison of Broken-Symmetry Approaches"Chemical Physics Letters. 319. 223-230 (2000)

[Publications] Masayoshi Nakano: "Electron-correlation Dynamics of a One-dimensional H2 Model in a Quantized Photon Field"Chemical Physics Letters. 317. 103-108 (2000)

[Publications] Yasuteru Shigeta: "Quantum Spin Dynamics by Path Integral Centroid MolecularDynamics Method"Progress of Theoretical Physics Supplement. 138. 533-534 (2000)

[Publications] Yasuteru Shigeta: "Theoretical Studies on Network Systems with Interspin Interactions by Using the Generatic Algorithm"Progress of Theoretical Physics Supplement. 138. 464-465 (2000)

[Publications] Kizashi Yamaguchi: "Theory of Molecular Magnetism in Molecular Magnetism"Kodansha Gordon and Breach. 347 (2000)

山口兆大阪大学, 大学院・理学研究科, 教授 (80029537)