Electronic Structures of Assembled Transition Metal Complexes

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。

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.