Computer package for microscopic spin Hamiltonian analysis of the 3d4 and 3d6 (spin S = 2) ions at orthorhombic and tetragonal symmetry sites
Authors:
- Czesław Zygmunt Rudowicz,
- Yi-Yang Zhou
Abstract
A FORTRAN package based on the microscopic spin Hamiltonian expressions derived by computer algebra (ALTRAN) for the high spin (S = 2) 3d4 and 3d6 ions with an orbital singlet ground state at orthorhombic (point groups: C2v, D2, D2h) and tetragonal (point groups: C4v, D4, D4h, D2d) symmetry sites is presented. The spin-orbit (λ) and the spin-spin (p) coupling contributions up to the fourth-order perturbation theory are taken into account within the 5D approximation. The package enables efficient numerical calculations of the Zeeman electronic (Ze) parameters and the zero-field splitting (ZFS) parameters for the S = 2 3d4 and 3d6 ions. The following terms are included: λ and λ2 for the Ze parameters, λ2, λ3, λ4, ρ, p2 and λ2ρ for the second-rank ZFS ones, and λ4, ρ2 and λ2ρ for the fourth-rank ZFS ones. The program is applicable to all possible energy level schemes with a ground orbital singlet arising from the 5D multiplet due to orthorhombic or tetragonal symmetry crystal fields. The input parameters are λ, ρ, the energy levels Δj (j = 1, 2, 3, 4) and the mixing coefficient s, which can be obtained from other spectroscopic data. The ZFS parameters output in the extended Stevens notation Bqk and bqk, as well as the conventional notation (D, E; a, F, K), is provided. Copyright © 1996 Elsevier Science Ltd.
- Record ID
- UAMb9f52e0652ff414391169bc975e4dec8
- Author
- Journal series
- Computers and Chemistry, ISSN 0097-8485
- Issue year
- 1997
- Vol
- 21
- Pages
- 45-50
- ASJC Classification
- ; ;
- DOI
- DOI:10.1016/S0097-8485(96)00013-7 Opening in a new tab
- Language
- (en) English
- Score (nominal)
- 0
- Score source
- journalList
- Publication indicators
- = 20; = 20
- Uniform Resource Identifier
- https://researchportal.amu.edu.pl/info/article/UAMb9f52e0652ff414391169bc975e4dec8/
- URN
urn:amu-prod:UAMb9f52e0652ff414391169bc975e4dec8
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