镧系元素f-f跃迁光谱计算  

Calculation of the f-f Transition Spectra of the Lanthanides

作　　者：陈建锋[1] 曹轩[1] 宋崇立[1] 朱永(贝睿) 

机构地区：[1]清华大学核能技术设计研究院,北京102201

出　　处：《化学学报》1993年第7期669-676,共8页Acta Chimica Sinica

摘　　要：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。A computational model and corresponding computer program for calculating the ^(2S+1)L_J energy levels, reduced matrix elements, Stark energy levels of crystal field, state-state transition oscillator strength between crystal energy levels and for modulating the absorption spectrum of f-element were developed based on irreducible tensor operator method. The energy levels of free metallic ion were calculated with a thirteen parameters model including the two-body and three-body interactions. The Stark energy levels of crystal field were calculated using the model proposed by Newman based on one electron orbital approximation. The f-f oscillator strength calculation includes the contribution of electrostatic induced dipolar transition. ligand polarization dipolar transition, vibronic induced dipolar transition and magnetic dipolar transition.

关 键 词：光谱计算 F-F跃迁 镧系元素 

分 类 号：O614.33[理学—无机化学]