摘要
利用基于基团模型的 3d7离子在斜方对称中的高阶微扰公式计算了MgF2 和ZnF2 晶体中Co2 + 杂质中心的各向异性g因子 gx,gy 和gz.在计算中 ,考虑了共价效应 ,组态相互作用和斜方晶体场的贡献 ;而且与此相关的参量可由所研究的晶体的光谱和结构数据得到 .计算结果与实验符合较好 .
The perturbation formulas based on a cluster approach are presented in this paper for the calculation of anisotropic g factors g\-x, g\-y and g\-z for 3 d \+7(Co\+\{2+\}) ion in rhombic octahedral site. In these formulas, the contributions from covalency effects, configuration interaction and rhombic crystal field are considered and the parameters related to the three contributions can be determined from the optical spectra and the structural data of the studied crystals. From these formulas, the EPR parameters g\-x, g\-y and g\-z for Co\+\{2+\} in rhombic MgF\-2 and ZnF\-2 crystals are calculated. The results are in agreement with the experimental values.
出处
《波谱学杂志》
CAS
CSCD
北大核心
2002年第3期275-280,共6页
Chinese Journal of Magnetic Resonance