UCFC晶体场理论方法(Ⅱ)——d^4组态空间能量矩阵  

UCFC method of crystal field theory (Ⅱ)—The energy matrix in d^4 configuration space

作　　者：周康巍[1,2,3] 

机构地区：[1]四川大学物理系 [2]中国科学院国际材料物理中心,沈阳110015 [3]中国高等科学技术中心(世界实验室),北京100080

出　　处：《原子与分子物理学报》2000年第2期266-272,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金资助项目!(批准号 :39770 190 )

摘　　要：这是以d4 /d6离子为例系统地介绍“UCFC(统一晶场偶合 )图象晶体场理论方法”(简称UCFC方法 )的系列论文的第二篇。第一篇已介绍了UCFC方法的基本概念 ,同时还介绍了d4 /d6离子UCFC方法基本内容的第一部分 ,即d4 离子全组态空间标准基链的构造方法。本篇将介绍如何在此标准基链中建造能量矩阵链。第三篇将介绍d4 /d6离子UCFC方法的EPR理论部分。UCFC方法不仅是一种考虑d电子组态全部多重态的完全计算方法 ,而且是一种统一的、规范化的、简洁的理论方法体系。它克服了强场、弱场等传统逐次对角化方法的局限性 ,无需区分晶体场的强弱 ,因而原则上可通用于任意过渡金属络合物。This is the second one of a series of papers which, by taking d 4/d 6 ions as an example, introduces systematically the“UCFC (Unified Crystal Field Coupling) scheme crystal field theoretical method”(abbreviated as UCFC method). The first one has already introduced the basic concept of UCFC method and the first part of the basic content of the UCFC method, i.e. the method of constructing the standard basis chain of the whole configuration space of a d 4 ion. The present paper will introduce how to construct the energy matrix chain in this standard basis chain. The third paper will introduce the part of EPR theory of the UCFC method for d 4/d 6 ions. UCFC method is not only a complete calculation method considering all multiplets of a d electron configuration, but also a unified, standardization and terse theoretical method system. It overcomes the limitations of the traditional one by one diagonalization methods such as the strong field method, weak field method, etc. and needs not to distinguish the crystal field strength, thus can generally be applied to arbitrary transition metal complexes in principle.

关 键 词：晶体场理论 UCFC方法 d^4/d^6离子 能量矩阵 

分 类 号：O413.3[理学—理论物理]