Chinese Journal of Magnetic Resonance ›› 2000, Vol. 17 ›› Issue (3): 223-232.

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NUMERICAL VALUE CALCULATION ON ZFS AND EPR PARAMETERS OF Ni(M)4X2 COMPLEX

ZHOU Xiaoqing, WU Yunwen, YAN Zhanxian   

  1. Department of Physics, Jishou University, Jishou 416000
  • Received:2000-02-02 Revised:2000-03-14 Published:2000-06-05 Online:2018-01-11

Abstract: In this paper, we have designed computer program for calculated eigenvalues, eigenvectors of the energy matrices and fitted spectra, ZFS(Zero field splitting), EPR (Electron paramagnetic resonance) parameters of the Ni(M)4X2(M=pz、mpz,X=Cl、Br、I) compounds, by using complete configuration mixing unified crystal field theory. By this program, the spectra, ZFS,EPR parameters of the compound s Ni(M)4X2(M=pz、mpz,X=Cl、Br、I) are fitted with a single set of parameters. We have summarized general law that is fitted. All results consist with the experimental data.

Key words: Energy matrix, Absorption spectra, Schottky heat capacity, Paramagnetic susceptibility, Ni (M)4X2