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题名: 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)center dot 24H(2)O (A = La, Bi) crystals
作者: W. L. Feng;  W. Q. Yang;  W. C. Zheng
发表日期: 2010
摘要: 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)center dot 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 Delta R=R(parallel to)-R(perpendicular to)) of Cu(H(2)O)(6)(2+) cluster due to the Jahn-Teller effect in A(2)Mg(3)(NO(3))(12)center dot 24H(2)O crystals are acquired from the calculations. The results are discussed. (C) 2009 Elsevier B.V. All rights reserved.
KOS主题词: Jahn-Teller effect;  Lanthanum;  Neutrons--Diffraction;  SINGLE CRYSTALS;  Self-consistent field theory;  Bessel functions;  Field;  Copper;  Ions;  Electron nuclear double resonance;  Resonance;  Pressure
刊名: Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
相关网址: <Go to ISI>://WOS:000276590700017
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Recommended Citation:
W. L. Feng,W. Q. Yang,W. C. Zheng. 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)center Dot 24h(2)o (a = La, Bi) Crystals[J]. Spectrochimica Acta Part A-molecular And Biomolecular Spectroscopy,2010,75(4):1280-1282.

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