Abstract
The ground state absorption spectra of [NiF6]4− clusters with orthorhombic symmetry (Ni2+ in NiF2 crystal and Ni2+-doped ZnF2 crystal, D2h point group) are theoretically calculated and assigned by diagonalization of 45×45 complete energy matrix for 3d8 configuration and the spin-Hamiltonian (SH) parameters (zero-field splitting D and E, and g factors gx, gy, gz) 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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
More From: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.