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.
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.
Feng
Wen-Lin
WL
Department of Applied Physics, Chongqing University of Technology, Chongqing 400054, PR China. wenlinfeng@126.com
Yang
Wei-Qing
WQ
Zheng
Wen-Chen
WC
D003300:Copper / Q000737:chemistry*; D003460:Crystallization; D008274:Magnesium / Q000737:chemistry*; D008956:Models, Chemical; D009566:Nitrates / Q000737:chemistry*; D009942:Organometallic Compounds / Q000737:chemistry*
D009566:Nitrates; D009942:Organometallic Compounds; D003300:Copper; D008274:Magnesium