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
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