Theoretical investigation of optical and paramagnetic resonance spectra of NiF6 (4-) clusters with orthorhombic symmetry

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	Theoretical investigation of optical and paramagnetic resonance spectra of NiF6 (4-) clusters with orthorhombic symmetry
	W. Fanga; C. S. Shao; W. D. Cheng; H. Y. Tang; W. C. Zheng
	2013
发表期刊	Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy
ISSN	1386-1425
卷号	115 页码:483-487
摘要	The ground state absorption spectra of [NiF6](4-) clusters with orthorhombic symmetry (Ni2+ in NiF2 crystal and Ni2+-doped ZnF2 crystal, D-2h point group) are theoretically calculated and assigned by diagonalization of 45 x 45 complete energy matrix for 3d(8) configuration and the spin-Hamiltonian (SH) parameters (zero-field splitting D and E, and g factors g(x), g(y), g(z)) are studied by use of high-order perturbation method, in the frame of semi-empirical molecular orbital (MO) scheme based on strong crystal field framework. In those energy matrix, all the configuration interactions though the cubic crystal field (CF), the orthorhombic crystal field, the Coulomb interaction are taken into account. The calculated results are in good agreement with the experimental data. The local structure (bond length and bond angle) of [NiF6](4-) clusters are determined, and the results shows that the structure data given by Stout are more plausible than those given by Baur. (C) 2013 Elsevier B.V. All rights reserved.
部门归属	[fanga, wang ; cheng, wen-de ; tang, hai-yan] chongqing univ sci & technol, dept math & phys, chongqing 401331, peoples r china. [shao, chang-sheng] 282 brigade sichuan nucl geol bur, deyang 618000, 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. ; fanga, w (reprint author), chongqing univ sci & technol, dept math & phys, chongqing 401331, peoples r china. ; mailfangwang@163.com
关键词	Absorption Spectra Spin-hamiltonian Parameters Local Structure Ni2++ Spin-hamiltonian Parameters Field Splitting Parameters Nuclear Magnetic Resonance Crystal-field Epr-spectra Superposition-model Local-structure Energy-levels Ni2++ Ions Nif2
URL	查看原文
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/71205
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	W. Fanga,C. S. Shao,W. D. Cheng,et al. Theoretical investigation of optical and paramagnetic resonance spectra of NiF6 (4-) clusters with orthorhombic symmetry[J]. Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,2013,115:483-487.
APA	W. Fanga,C. S. Shao,W. D. Cheng,H. Y. Tang,&W. C. Zheng.(2013).Theoretical investigation of optical and paramagnetic resonance spectra of NiF6 (4-) clusters with orthorhombic symmetry.Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy,115,483-487.
MLA	W. Fanga,et al."Theoretical investigation of optical and paramagnetic resonance spectra of NiF6 (4-) clusters with orthorhombic symmetry".Spectrochimica Acta Part a-Molecular and Biomolecular Spectroscopy 115(2013):483-487.