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The Electronic Structure of the Lanthanide Monohalides: A Ligand Field Approach

✍ Scribed by Alexey L. Kaledin; Michael C. Heaven; Robert W. Field; Leonid A. Kaledin

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 380 KB
Volume: 179
Category: Article
ISSN: 0022-2852
DOI: 10.1006/jmsp.1996.0209

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✦ Synopsis

Ligand field theory calculations of energy levels were performed for the neutral lanthanide monohalides by treating the molecular electronic states as Ln / free-ion levels perturbed by a ligand field X 0 (where Ln √ Ce through Yb and X √ F, Cl, Br, or I). The single-atomic-configuration approximation was used to compute the molecular energy levels with the lowest (maximum S c , maximum L c ) 4 f-core Ln / atomic multiplet state for the majority of the Ln / X 0 superconfigurations. The density distributions of the bound electronic states of LnX up to their ionization limits were also calculated. These data are sufficient for determination of the electronic partition function.

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