Ligand field analysis of the 3dᴺ ions at orthorhombic or higher symmetry sites

Yau Yuen YEUNG, C. RUDOWICZ

Research output: Contribution to journalArticle

126 Citations (Scopus)

Abstract

A computer package has been developed to calculate the energy levels and the ligand field states for a full Hamiltonian including the electrostatic terms, Trees correction, the spin-orbit interaction and the ligand field interactions within the 3dᴺ configuration (N = 2 to 8). The program can deal with various cubic and non-cubic site symmetries of the 3d ion, namely the tetragonal, trigonal and orthorhombic ones. The package may be very useful in analyzing the EPR spectra of 3dᴺ ions and in correlating the ligand field parameters with spin Hamiltonian parameters derived from the orbital singlet states for some F-term (S = 1, 32) and S-term (S = 52) ions as well as the 3d⁴ and 3d⁶ ions with high-spin S = 2. Numerous examples of these ions in various crystals exist in the literature. Other spin states arising from strong ligand fields can also be dealt with. Copyright © 1992 Pergamon Press Ltd.
Original languageEnglish
Pages (from-to)207-216
JournalComputers and Chemistry
Volume16
Issue number3
DOIs
Publication statusPublished - 1992

Citation

Yeung, Y. Y., & Rudowicz, C. (1992). Ligand field analysis of the 3dᴺ ions at orthorhombic or higher symmetry sites. Computers & Chemistry, 16(3), 207-216. doi: 10.1016/0097-8485(92)80004-J

Fingerprint Dive into the research topics of 'Ligand field analysis of the 3dᴺ ions at orthorhombic or higher symmetry sites'. Together they form a unique fingerprint.