Chinese Journal of Magnetic Resonance ›› 2000, Vol. 17 ›› Issue (3): 223-232.
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ZHOU Xiaoqing, WU Yunwen, YAN Zhanxian
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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
ZHOU Xiaoqing, WU Yunwen, YAN Zhanxian. NUMERICAL VALUE CALCULATION ON ZFS AND EPR PARAMETERS OF Ni(M)4X2 COMPLEX[J]. Chinese Journal of Magnetic Resonance, 2000, 17(3): 223-232.
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http://magres.apm.ac.cn/EN/Y2000/V17/I3/223