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运用不可约张量算符方法,建立了f-f超灵敏跃迁光谱的计算模型,编制了计算f离子~(2S+1)L_y能级、约化矩阵元、晶体场Stark能级、晶体场态-态跃迁振子强度及模拟吸收光谱的计算机程序。其中,自由f离子能级计算采用包括双电子与叁电子组态相互作用的十三参数模型,晶体场Stark分裂计算采用单电子轨道近似,用Newman角叠加模型计算晶体场参数。f-f跃迁振子强度计算包括静电诱导电偶极跃迁、配体极化偶极跃迁、振动诱导电偶极跃迁及磁偶极跃迁的贡献。
The irreducible tensor operator is used to establish the computational model of the ultraflexible transition spectrum of ff. The formulas for calculating the f ~ (2S + 1) L_y energy levels, the reduced matrix elements, the Stark energy level in the crystal field, State transition oscillator oscillator strength and simulated absorption spectra of the computer program. Among them, the free f-ion level is calculated using the thirteen-parameter model including the interaction between the two-electron and the three-electron configurations. The single-electron orbit approximation is used to calculate the Stark splitting of the crystal field and the crystal field parameters are calculated by the Newman angle superposition model. The f-f oscillator oscillator strength calculation includes the contribution of the electrostatic-induced electrical dipole transition, the ligand polarization dipole transition, the vibration-induced electrical dipole transition and the magnetic dipole transition.