Theoretical investigations of optical spectra and electron paramagnetic resonance spectra of LiCl:Ni2+ crystals

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	Theoretical investigations of optical spectra and electron paramagnetic resonance spectra of LiCl:Ni2+ crystals
	W. Fang; H. Y. Tang; W. D. Cheng; W. C. Zheng
	2012
发表期刊	Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
ISSN	1386-1425
卷号	99 页码:342-346
摘要	The complete energy matrices (45 x 45) including low symmetry ligand field (C-4v) and Coulomb interactions for 3d(8) ions have been constructed, and the high-order perturbation formulas of spin-Hamiltonian (SH) parameters g factors g(parallel to), g(perpendicular to) and zero-field splitting (ZFS) parameter D for ground state (3)A(2g) of the 3d(8) ions in the tetragonal symmetry environment have been derived. In those formulas both the crystal field (CF) mechanism and the charge transfer (CT) mechanism are taken into account. The complete energy matrices and the high-order perturbation formulas are applied to calculate the energy levels and SH parameters of the Ni2+ ion in LiCl crystal respectively. The results are in reasonable agreement with the experimental data and indicate that a mechanism plays important role in the understanding of SH parameters, especially the g factors. All the multiplet energy are assigned theoretically and the local structures of LiCl:Ni2+ are established. (C) 2012 Elsevier B.V. All rights reserved.
部门归属	[fang, wang; tang, hai-yan; cheng, wen-de] chongqing univ sci & technol, dept math & phys, chongqing 401331, peoples r china. [zheng, wen-chen] sichuan univ, dept mat sci, chengdu 610064, peoples r china. [zheng, wen-chen] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;fang, w (reprint author), chongqing univ sci & technol, dept math & phys, chongqing 401331, peoples r china.;mailfangwang@163.com
关键词	Optical Spectra Electron Paramagnetic Resonance (Epr) Charge Transfer Mechanism Local Structure Ni2++ Spin Resonance Field Analysis Ni2++ Ions Transition Licl Absorption Parameters Complexes Terms Shift
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/59939
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. Fang,H. Y. Tang,W. D. Cheng,et al. Theoretical investigations of optical spectra and electron paramagnetic resonance spectra of LiCl:Ni2+ crystals[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2012,99:342-346.
APA	W. Fang,H. Y. Tang,W. D. Cheng,&W. C. Zheng.(2012).Theoretical investigations of optical spectra and electron paramagnetic resonance spectra of LiCl:Ni2+ crystals.Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,99,342-346.
MLA	W. Fang,et al."Theoretical investigations of optical spectra and electron paramagnetic resonance spectra of LiCl:Ni2+ crystals".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 99(2012):342-346.