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

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  • Janusz Cukras, Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, Italy
  • Joanna Kauczor, Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden , Sweden
  • Patrick Norman, Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden
  • Antonio Rizzo, Istituto per i Processi Chimico-Fisici del Consiglio Nazionale delle Ricerche, Italy
  • Geert L.J.A Rikken, Laboratoire National des Champs Magnetiques Intenses, UPR3228 CNRS/INSA/ UJF/UPS, Toulouse & Grenoble, France
  • Sonia Coriani
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
Pages (from-to)13267-13279
Number of pages12
Publication statusPublished - 11 May 2016

    Research areas

  • Magnetochiral dichroism, Magneto-optical activity, Damped Response Functions, density functional theory (DFT)

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