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EPR Spectra of CdCl2:Ni2+ Crystals:High-order Perturbation and Complete Diagonalization
ZHANG Jinping, CHEN Taihong, DAI Wei, LAN Xiaogang, YU Fei
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS
2009, 26 (4):
579-585.
Local structure,optical absorption spectra and electron paramagnetic resonance (EPR) spectra of CdCl2:Ni2+ crystal are calculated in a semi-SCF d-orbit wave functions model for free Ni2+ ions and a point-charge-dipole model.A complete diagonalization procedure (CDP) and high-order perturbation formulas are used.Results of two methods are compared.
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