Cr^(3+)离子配合物电子结构和d-d跃迁谱的研究

Study on Electronic Structure and d-d Excited Energies of Cr^(3+) Complexes

建议了一种采用考虑重叠修正项的多重散射Xα自洽场方法，结合不可约张量方法求解过渡金属配合物价电子体系多电子Schrodinger方程的方法，并将其应用到Cr3+配合物光谱的计算，其计算结果与实验结果的方均根偏差仅1．5kcm-1，同时分析了Xα方法中重叠修正项对配合物电子结构以及光谱计算结果的影响，以及选用的组态对计算结果的影响．

A new way is developed for calculating the d-d excited energies by resolving many-electron Sclirodinger equation based on MS-Xα method with overlapping atomic sphere and irreducible tensor method. As its applications, the d-d excited energies of Cr3+ complexes are calculated, and the root-mean-square devitation between calculated and experimental results are about 1.5kcm-1. The influence of overlapping term in MS Xα equation on the electroaic structure and d-d excited spectra of Cr3+ complexes are discussed.