Ab initio calculation of energy levels of trivalent lanthanide ions
Author:
Affiliation:
1. Photochemistry Center
2. Russian Academy of Sciences
3. Moscow
4. Russia
5. National Research Nuclear University MEPhI (Moscow Engineering Physics Institute)
6. Far Eastern Federal University
7. Vladivostok
Abstract
A fully ab initio computational scheme employing CASSCF/XMCQDPT2/SO-CASSCF for the absorption and emission spectra of trivalent lanthanide complexes is presented.
Funder
Russian Science Foundation
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2018/CP/C7CP08366A
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