研究稀土化合物电子结构的理论方法

本文介绍了近年来在国外兴起的多重散射X_α方法、电荷自洽离散交分X_α方法和多极电荷密度自洽离散变分X_α方法。讨论和比较了自六十年代以来适用于该领域的理论方法。

THE THEORETICAL METHOD TO STUDY ELECTRONIC STRUCTURE OF RARE EARTH COMPOUNDS

To study electronic structure are of tremendous importance in rare earth compounds in general, and in Lanthanideeompounds and Aetinide eom pounds in particular. In this paper, We have got SCF—Xa—SW Method. SCC—DV—Xa Me thod and SCM—DV—Xa Method available to rare earth Compounds. We know these methods to be of great importance in quantum chemistry calculation. We discuss and Compare the theoretical methods to Study loectronie Structure in rare earth Compounds since 1960.