研究了四方 Cu(H(2)O)(6)(2+) 簇在三角 A(2)Mg(3)(NO(3))(12).24H(2)O(A=La,Bi)晶体中的自旋哈密顿参数和 Jahn-Teller 畸变。
Studies of the spin-Hamiltonian parameters and the Jahn-Teller distortions for tetragonal Cu(H(2)O)(6)(2+) clusters in trigonal A(2)Mg(3)(NO(3))(12).24H(2)O (A=La, Bi) crystals.
机构信息
Department of Applied Physics, Chongqing University of Technology, Chongqing 400054, PR China.
出版信息
Spectrochim Acta A Mol Biomol Spectrosc. 2010 Apr;75(4):1280-2. doi: 10.1016/j.saa.2009.12.055. Epub 2009 Dec 21.
The anisotropic and isotropic spin-Hamiltonian parameters (g factors and hyperfine structure constants) of tetragonal Cu(H(2)O)(6)(2+) clusters due, respectively, to the static and dynamic Jahn-Teller effects for Cu(2+) in trigonal A(2)Mg(3)(NO(3))(12).24H(2)O (A=La, Bi) crystals are calculated from the high-order perturbation formulas based on the cluster approach. In the approach, the admixture between the d orbitals of 3d(n) ion and the p orbitals of ligand ion via covalence effect is considered. All of the calculated results are in agreement with the experimental values. The tetragonal elongations (characterized by DeltaR=R(parallel)-R( perpendicular)) of Cu(H(2)O)(6)(2+) cluster due to the Jahn-Teller effect in A(2)Mg(3)(NO(3))(12).24H(2)O crystals are acquired from the calculations. The results are discussed.
四方 Cu(H(2)O)(6)(2+) 簇的各向异性和各向同性自旋哈密顿参数（g 因子和超精细结构常数），分别归因于三角 A(2)Mg(3)(NO(3))(12).24H(2)O (A=La, Bi) 晶体中 Cu(2+)的静态和动态 Jahn-Teller 效应，是根据基于簇方法的高阶微扰公式计算得到的。在该方法中，考虑了 3d(n)离子的 d 轨道和配体离子的 p 轨道之间通过共价键作用的混合。所有计算结果均与实验值相符。从计算中获得了 A(2)Mg(3)(NO(3))(12).24H(2)O 晶体中 Jahn-Teller 效应引起的 Cu(H(2)O)(6)(2+) 簇的四方伸长（用 DeltaR=R(parallel)-R( perpendicular) 表示）。结果进行了讨论。
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