title: Theoretical investigations of optical spectra and electron paramagnetic resonance spectra of LiCl:Ni²⁺ crystals.
abstract: The complete energy matrices (45 × 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(//), g(⊥) 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 Ni(2+) ion in LiCl crystal respectively. The results are in reasonable agreement with the experimental data and indicate that CT 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:Ni(2+) are established.
authors.affiliation: Department of Mathematics and Physics, Chongqing University of Science and Technology, Chongqing 401331, People's Republic of China. mailfangwang@163.com
authors.forename: Wang
authors.initials: W
authors.lastname: Fang
authors.forename: Hai-Yan
authors.initials: HY
authors.lastname: Tang
authors.forename: Wen-De
authors.initials: WD
authors.lastname: Cheng
authors.forename: Wen-Chen
authors.initials: WC
authors.lastname: Zheng
mesh_terms: D002413:Cations, Divalent / Q000737:chemistry; D003460:Crystallization; D004578:Electron Spin Resonance Spectroscopy; D018021:Lithium Chloride / Q000737:chemistry*; D009532:Nickel / Q000737:chemistry*
chemical_list: D002413:Cations, Divalent; D009532:Nickel; D018021:Lithium Chloride