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Issue 19, 2016
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A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion

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Abstract

A computational protocol for magneto-chiral dichroism and magneto-chiral birefringence dispersion is presented within the framework of damped response theory, also known as complex polarization propagator theory, at the level of time-dependent Hartree–Fock and time-dependent density functional theory. Magneto-chiral dichroism and magneto-chiral birefringence spectra in the (resonant) frequency region below the first ionization threshold of R-methyloxirane and L-alanine are presented and compared with the corresponding results obtained for both the electronic circular dichroism and the magnetic circular dichroism. The additional information content yielded by the magneto-chiral phenomena, as well as their potential experimental detectability for the selected species, is discussed.

Graphical abstract: A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion

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Publication details

The article was received on 02 Mar 2016, accepted on 12 Apr 2016 and first published on 12 Apr 2016


Article type: Paper
DOI: 10.1039/C6CP01465H
Citation: Phys. Chem. Chem. Phys., 2016,18, 13267-13279
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    A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion

    J. Cukras, J. Kauczor, P. Norman, A. Rizzo, G. L. J. A. Rikken and S. Coriani, Phys. Chem. Chem. Phys., 2016, 18, 13267
    DOI: 10.1039/C6CP01465H

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