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

Janusz Cukras, Joanna Kauczor, Patrick Norman, Antonio Rizzo, Geert L. J. A. Rikken, Sonia Coriani

Research output: Contribution to journalJournal articleResearchpeer-review

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.
Original languageEnglish
JournalPhysical Chemistry Chemical Physics
Volume18
Pages (from-to)13267-13279
ISSN1463-9076
DOIs
Publication statusPublished - 2016
Externally publishedYes

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