Chinese Journal of Magnetic Resonance ›› 2010, Vol. 27 ›› Issue (2): 254-258.

• Articles • Previous Articles     Next Articles

Calculation of Tetragonal Distortion and Spin-Hamiltonian Parameters  of [Cu(H2O)6]2+ Cluster Adsorbed on Al2O3 Powder

YANG Wei-Qing, XIANG An-Ping, CAI Qing, ZHOU Shao-Yuan, ZHAO Xiao-Yun, SHENG Jia-Nan   

  1. Department of Photoelectric Technology, Chengdu University of Information Technology, Chengdu 610225, China
  • Received:2009-10-22 Revised:2009-11-25 Online:2010-06-05 Published:2010-06-05

Abstract:

Spin-Hamiltonian parameters (g factors g and g and hyperfine structure constants A and A) of [Cu(H2O)6]2+ cluster adsorbed on Al2O3 powder were calculated using the perturbation theory method and the complete diagonalization (of energy matrix) method. The results from the two methods were found to be in good agreement to each other, and to experimental results. These results showed that both methods can be used to calculate spin-Hamiltonian parameters of 3d9 ion clusters in crystals. The tetragonal distortion in [Cu(H2O)6]2+ cluster was also calculated. 

Key words: electron paramagnetic resonance, optical spectra, crystal-field theory, [Cu(H2O)6]2+ cluster

CLC Number: