UCFC晶体场理论方法(I)—UCFC方法基本概念与d4组态空间标准基

UCFC METHOD OF CRYSTAL FIELD THEORY ——The basic concept of UCFC method and the standard basis of d 4 configuration space

作为以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）的系列论文的第一篇，首先介绍了ＵＣＦＣ方法的基本概念，然后介绍了ｄ４／ｄ６离子ＵＣＦＣ方法基本内容的第一部分：ｄ４离子全组态空间标准基链的构造方法。第二篇将介绍如何在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，不须区分晶体场的强弱，因而原则上可通用于任意过渡金属络合物。

As the first one of a series of papars which systematically introduces the “UCFC(Unified Crystal-Field Coupling) scheme crystal-field theoretical method”(abbreviated as UCFC method) by taking d 4/d 6 ions as an example, the present paper introduced first the basic concept of UCFC method and then the first part of the basic content of UCFC method: The method of constructing the standard basis chain of the whole configuration space of a d 4 ion. The second paper will introduce how to construct the energy matrix chain in the 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.