d^8和d^(10)配合物激发态性质和金属间弱相互作用的理论研究

Excited-state properties and weak metal-metal interaction of d^8 and d^(10) complexes:quantum theoretical studies

随着量子化学理论方法和计算机技术的发展,量子理论模型已成为一种研究分子的高能、不稳定电子态-激发态的最有效手段.通过对一系列d8和d10配合物的激发态电子结构和电子激发前后金属相互作用的理论研究进行了评述.电子吸收和发射是极其复杂的微观过程,涉及到基态与激发态的电子结构性质、金属间弱相互作用、相对论效应等量子理论的基础问题,揭示配合物发光性质的规律性对新型光学材料的探索和设计具有重要指导意义.

With the development of quantum chemistry theory and computational technique,the excited state of molecules： a high-energy unsteady electronic state, has been investigated using accurate electronic structure theory methods. This paper reviews the electronic structures of excited state and metal-metal interaction of a series of d^8 and d^10 complexes. The electronic absorption and emission of molecules are complicated microscopic processes between the ground and excited state transitions. This is closely related to many basic quantum theory questions such as electronic structures of excited state, weak mental-mental interaction,relativistic effects. Thus, the regulation of luminescent properties of complexes plays a guiding role in exploring and designing luminescence materials.