Ab initio calculation of magnetic circular dichroism

Thomas Kjærgaard, Sonia Coriani, Kenneth Ruud*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

We discuss the ab initio calculation of all terms contributing to a magnetic circular dichroism (MCD) spectrum-i.e., A, B, and C terms-and give an overview of the most recent methods that have been introduced for calculating these different contributions. Among them, we highlight the use of the complex polarization propagator approach because it may give direct access to the A and B terms of MCD. We also briefly discuss how ab initio calculations for analyzing experimental MCD spectra can be used to gain insight into the electronic excited states of molecules.
Original languageEnglish
JournalWiley Interdisciplinary Reviews: Computational Molecular Science
Volume2
Issue number3
Pages (from-to)443-455
ISSN1759-0876
DOIs
Publication statusPublished - 2012
Externally publishedYes

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