Premium
Absorption Spectra of First‐Row Transition Metal Ions in Glasses
Author(s) -
WILLIAMS D. J.
Publication year - 1970
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1151-2916.1970.tb12675.x
Subject(s) - ion , transition metal , silicate , ionic bonding , octahedral symmetry , field (mathematics) , octahedron , atomic physics , ligand field theory , spectral line , chemistry , symmetry (geometry) , metal l edge , wave function , molecular physics , metal k edge , physics , quantum mechanics , geometry , biochemistry , mathematics , organic chemistry , pure mathematics , catalysis
Certain optical transitions were calculated for the first‐row transition metal ions Ti 3+ , V 3+ , Cr 3+ , Fe 2+ Co 2+ , and Ni 2+ in a silicate matrix. The calculations were performed at 7 inter‐ionic distances for each ion because the metal‐ion‐to‐oxygen interionic distances are unknown; the silicate oxygen charge was varied from 1.00 to 2.00 in each case because the true charge on silicate oxygens is also unknown. Integrals used in the calculations were calculated using Slater and self‐consistent field wave functions, and computer programs were used to evaluate all integrals. Equations were derived for calculating all optical transitions for these ions in octahedral fields; the extension to fields of other symmetry is trivial. Several optical transitions were computed to obtain the calculated orders of magnitude for the optical transition. The results for self‐consistent field wave functions are lower than expected; they indicate that the transition metal ion in glasses is situated in fields near the size of aquo complexes.