Electronic Structures of Assembled Transition Metal Complexes

组装过渡金属配合物的电子结构

• 批准号: 10149105
• 负责人: YAMAGUCHI Kizashi
• 金额: $ 34.62万
• 依托单位: Osaka University
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research on Priority Areas (A)
• 财政年份: 1998
• 资助国家: 日本
• 起止时间: 1998 至 2001
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-10149105/
• 关键词: exchange integrals; ab initio calculation; path integral centroid; quantum spin; mesoscopic system; K_2NiF_4型磁性体; 四核クラスター; 量子マスター方程式; 分子磁性の理論; 量子トンネル効果; 光誘起強磁性; 量子位相ダイナミックス

Our unified efforts have accomplished several scientific achievements and unique contributions to the project. Some of them are summarized as follows :(1) Systematic hybrid calculations of J-values for assembled metal complexes,(2) Development of the original general spin orbital (GSO) DFT software for noncollinear magnetic systems such as Mn oxides and Fe sulfides,(3) Elucidation of the mechanism of macroscopic quantum tunnelings (MQT) in single-molecule magnet,(4) Detailed studies on the electron and spin delocalization in the Rh-Rh metal-metal bond and related binuclear species,(5) Theoretical analysis of the reaction mechanisms by the Pt-Co, Pd-Rh and Pt-Rh catalysts,(6) Theoretical illuminations of CDW, SDW and other electronic phases in the MMX chains such as the PtPtX system.

我们的共同努力取得了多项科学成果和对该项目的独特贡献。其中包括：(1)组装金属配合物j值的系统杂化计算；(2)Mn氧化物和Fe硫化物等非共线磁性体系的原始通用自旋轨道（GSO） DFT软件的开发；(3)单分子磁体中宏观量子隧穿（MQT）机制的阐明；(4)Rh-Rh金属-金属键和相关双核物质中电子和自旋离域的详细研究；(5)理论研究Pt-Co、Pd-Rh和Pt-Rh催化剂的反应机理分析；(6)CDW、SDW和PtPtX体系等MMX链中其他电子相的理论解释。

项目成果

H.Nagao: "Possibility of Charge-mediated superconductors in the intermedtated region of metal-insulator transitions" Int.J.Quantum.Chem.70. 1075-1084 (1998)

H.Nagao：“金属-绝缘体转变中间区域中电荷介导超导体的可能性”Int.J.Quantum.Chem.70。

T.Onishi, K.Yamaguchi et al.: "Theoretical study of the magnetic interaction for M-O-M type metal oxides. Comparison of broken-symmetry approaches"Polyhedron. 20. 1177-1184 (2001)

T.Onishi、K.Yamaguchi 等人：“M-O-M 型金属氧化物磁相互作用的理论研究。破缺对称性方法的比较”多面体。

M.Nakano, K.Yamaguchi: "Quantum-phase and information-entropy dynamics of a molecular system interacting with a two-mode squeezed coherent field"Phys. Rev.. 64. 033415 (2001)

M.Nakano、K.Yamaguchi：“分子系统与二模压缩相干场相互作用的量子相和信息熵动力学”Phys。

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

长尾英美：“光电掺杂系统双能带模型反常相的理论研究”化学物理杂志。

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)

Takao Kobayashi：“时间依赖性限制开壳 Hartree-Fock 理论中的频率依赖性第二超极化率：在 Li、Na、L 和 N 原子中的应用”化学物理杂志。