Ni(en)_3[Ni(en)_2Ag_2(NCS)_6]·H_2O晶体的吸收光谱和EPR谱的研究  

Investigation on the Optical Absorption Spectra and EPR of Ni(en)_3[Ni(en)_2Ag_2(NCS)_6]·H_2O Crystal

作　　者：彭松山[1] 陈太红[1] 谌家军[1] 

机构地区：[1]西华师范大学物理与电子信息学院,南充637002

出　　处：《人工晶体学报》2009年第2期392-395,406,共5页Journal of Synthetic Crystals

基　　金：四川省教育厅青年科研基金(No.2006B041);四川省教育厅重点项目基金(No.2006C022)资助项目

摘　　要：采用半自洽场(semi-SCF)d轨道模型和点电荷模型,建立起了过渡金属离子晶体局域结构、吸收光谱与EPR谱之间的定量关系,应用高阶微扰的方法,引入平均共价因子N,统一的解释了ENST晶体中过渡金属Ni2+在D4h对称的伸长和压缩八面体时的吸收光谱、顺磁g因子和零场分裂D的值,其计算结果与实验发现较好的符合,同时本文还确定了实验中测得的零场分裂D的符号以及在实验中未测得的部分吸收光谱的值。In this paper, the quantitative relationship among local structure, the optical spectra, and electron paramagnetic resonance spectra are first established based on the Semi-SCF d-orbit Wave Functions model and the Point-charge model. Then by employing the high-order perturbation formula and introducing the average covalency factor N, we uniformly interpreted the optical spectra, electron paramagnetic resonance g-factor and zero-field splitting D for Ni^2＋ in elongation and compression octahedral ENST crystal of D4h. The theoretical values are exactly consistent with the experimental findings. In the same time, in this paper, we also identified the sign of the zero-field splitting D which was measured in experiment and obtained the value of the absorption spectrum which was not measured in the experiment.

关 键 词：吸收光谱 电子顺磁共振 ENST晶体 

分 类 号：O737[理学—晶体学]