La2Mg3(NO3)(12)·24H2O 晶体中三角 Sm3+中心的自旋哈密顿参量研究。
A study of the spin-Hamiltonian parameters for the trigonal Sm3+ center in La2Mg3(NO3)(12)·24H2O crystal.
机构信息
Department of Optics and Electronics, Chengdu University of Information and Technology, Chengdu 610225, People's Republic of China.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Jan;78(1):231-3. doi: 10.1016/j.saa.2010.09.026. Epub 2010 Oct 8.
This paper reports a theoretical calculation of spin-Hamiltonian parameters (g factors g//, g⊥ and hyperfine structure constants 147A//, 147A⊥, 149A//, 149A⊥) for 147Sm3+ and 149Sm3+ isotopes in the trigonal La3+ site of La2Mg3(NO3)(12)·24H2O crystal from a diagonalization (of energy matrix) method. In the method, the Hamiltonian concerning the energy matrix includes the Zeeman and hyperfine interaction terms and so there is no perturbation calculation in it. The crystal-field parameters in the energy matrix are calculated using the superposition model, in which the structural data of 12-fold coordinated site rather than those of the incorrect 6-fold coordinated site given in the previous paper are applied. The calculated results are in reasonable agreement with the experimental results. The results are discussed.
本文报道了在 La2Mg3(NO3)(12)·24H2O 晶体的三角 La3+位中，用对角化（能量矩阵）方法对 147Sm3+和 149Sm3+同位素的自旋哈密顿参数（g 因子 g//、g⊥和超精细结构常数 147A//、147A⊥、149A//、149A⊥）进行的理论计算。在该方法中，与能量矩阵有关的哈密顿量包括塞曼和超精细相互作用项，因此其中没有微扰计算。能量矩阵中的晶体场参数是用叠加模型计算的，其中应用的是 12 配位位点的结构数据，而不是前一篇论文中给出的错误的 6 配位位点的结构数据。计算结果与实验结果吻合较好。对计算结果进行了讨论。
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