Modeling the absorption spectrum of the permanganate ion in vacuum and in aqueous solution
Author:
Affiliation:
1. Department of Physics
2. Chemistry and Pharmacy
3. University of Southern Denmark
4. DK-5230 Odense M
5. Denmark
6. Department of Chemistry
7. Lund University
8. Lund
9. Sweden
Abstract
The absorption spectrum of MnO4− in vacuum and aqueous solution is modeled using the range-separated complete active space short-range density functional theory method (CAS-srDFT) combined with either implicit (PCM) or explicit (PE) solvent models. The experimental vacuum-to-water solvent shift of the lowest intense transition is reproduced by PE-CAS-srDFT.
Funder
Det Frie Forskningsråd
Carlsbergfondet
Villum Fonden
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP01194F
Reference48 articles.
1. Second‐order perturbation theory with a complete active space self‐consistent field reference function
2. The Spectra and Electronic Structure of the Tetrahedral Ions MnO4−, CrO4−−, and ClO4−
3. Scattered-wave model for the electronic structure and optical properties of the permanganate ion
4. Limited configuration interaction calculation of the optical spectrum for the permanganate ion
5. Theoretical study on the ground and excited states of MnO−4
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