Acta Chimica Sinica ›› 1993, Vol. 51 ›› Issue (7): 669-674. Previous Articles     Next Articles

Original Articles

镧系元素f-f跃迁光谱计算

陈建锋;曹轩;宋崇立;朱永   

  1. 清华大学核能技术研究所
  • 发布日期:1993-07-15

Calculation of the f-f transition spectra of the lanthanides

CHEN JIANFENG;CAO XUAN;SONG CHONGLI;ZHU YONG   

  • Published:1993-07-15

A computational model and corresponding computer program for calculating the 2S+1LJ 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 13 parameters model including the 2-body and 3-body interactions. The Stark energy levels of crystal field were calculated using the model proposed by Newman based on 1 electron orbital approximation The f-f oscillator strength calculation includes the contribution of electrostatic-induced, ligand polarization, vibronic-induced, magnetic dipolar transitions.

Key words: COMPUTER APPLICATIONS, COMPUTERIZED SIMULATION, LANTHANON, SPECTROGRAPHIC ANALYSIS, TRANSITION, IRREDUABLE REPRESENTATION

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