摘要
应用三角晶场中d2 (d8)电子组态包括静电相互作用和自旋 轨道耦合作用的强场能量矩阵 ,采用完全对角化方法 ,精确地计算了具有D3d 对称的Ni2 + :CsMgCl3 的光学吸收谱和EPR谱。理论结果与实验值符合得很好。
A method which can calculate accurately the zero-field splitting parameter D and the g-factor is founded by applying the energy matrix elements, including Coulomb interaction and spin-orbit coupling of the strong-field coupling scheme for d(2) (d(3)) electron configuration in trigonal crystal field and adopting the method of complete diagonalization. In the calculation, all spin singlet states and spin triplet states hae been considered, then the calculation result is exact. The present theory shows that g(parallel to) > g(perpendicular to) , D < 0 or g(parallel to) < g(perpendicular to,) D > 0 are due to the different distortion of ligands along C-3 axis. The optical spectra and the EPR spectrum of Ni2+ : CsMGCL(3) with D-3d symmary are calculated by using the theory. The agreement of theory with the experiment shows that the present theory is reasonable.
出处
《光谱学与光谱分析》
SCIE
EI
CAS
CSCD
北大核心
2001年第4期438-440,共3页
Spectroscopy and Spectral Analysis
