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WIREs Comput Mol Sci
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Ab initio calculation of magnetic circular dichroism

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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. © 2012 John Wiley & Sons, Ltd. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods

Schematic representation of the shapes of the A, B, and C terms of magnetic circular dichroism. Note that the spectral profile of the C term is temperature dependent (here plotted for T > 0, with an enhanced negative peak) and becomes progressively more of absorptive type as the temperature decreases.

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Illustration of a molecule with its closest solvation shell embedded in a dielectric continuum.

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Comparison of the magnetic circular dichroism spectra obtained for tetrachloro‐para‐benzoquinone at the CAM‐B3LYP/aug‐cc‐pVDZ level of theory using the complex polarization propagator approach or using quadratic response theory with broadening. In both cases, a finite lifetime of 2000 cm−1 has been used. (Reprinted with permission from Ref 47. Copyright 2008 American Institute of Physics.)

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