Research

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

Publication: Research - peer-reviewJournal article

DOI

  • Janusz Cukras
    Janusz CukrasDipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di TriesteItaly
  • Joanna Kauczor
    Joanna KauczorDepartment of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping, Sweden Sweden
  • Patrick Norman
    Patrick NormanDepartment of Physics, Chemistry and Biology, Linköping University, SE-581 83 LinköpingSweden
  • Antonio Rizzo
    Antonio RizzoIstituto per i Processi Chimico-Fisici del Consiglio Nazionale delle RicercheItaly
  • Geert L.J.A Rikken
    Geert L.J.A RikkenLaboratoire National des Champs Magnetiques Intenses, UPR3228 CNRS/INSA/ UJF/UPS, Toulouse & GrenobleFrance
  • 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
Volume18
Pages (from-to)13267-13279
Number of pages12
ISSN1463-9076
DOIs
StatePublished - 11 May 2016

    Keywords

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

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