Molecular Orbital Theory of Spectra of Cr3+ Ions in Crystals
- 1 April 1963
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 38 (7) , 1607-1612
- https://doi.org/10.1063/1.1776931
Abstract
A semiempirical LCAO molecular orbital computer program is used to study optical and magnetic properties of Cr3+ ions in noncubic sites in various host crystals. In particular, it is found that the principal contribution to the zero‐field splitting of the 4A2 ground term of t23 in a trigonal field arises primarily from the 2T2 term of t23 and not from the 4T2 term of t23e, as is usually presumed.Keywords
This publication has 38 references indexed in Scilit:
- Optical Spectra of Transition-Metal Ions in CorundumThe Journal of Chemical Physics, 1962
- Electronegativity. I. Orbital Electronegativity of Neutral AtomsJournal of the American Chemical Society, 1962
- Calculation of the Crystal Field SplittingPhysical Review Letters, 1961
- Analytic Hartree-Fock Wave Functions for the-Shell AtomsPhysical Review B, 1961
- Effect of Configuration Mixing and Covalency on the Energy Spectrum of RubyPhysical Review B, 1961
- Electric Field Gradients in Ionic Crystals. I. Nuclear Quadrupole Coupling ConstantsThe Journal of Chemical Physics, 1958
- The line spectra of Cr3+ ion in crystalsDiscussions of the Faraday Society, 1958
- Über die Verfeinerung der Kristallstrukturbestimmung einiger Vertreter des Rutiltyps: TiO2, SnO2, GeO2und MgF2Acta Crystallographica, 1956
- Valence Strength and the Magnetism of Complex SaltsThe Journal of Chemical Physics, 1935
- The structure of beryl, Be 3 Al 2 Si 6 O 18Proceedings of the Royal Society of London. Series A, Containing Papers of a Mathematical and Physical Character, 1926