A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion. Issue 19 (27th April 2016)

• Record Type: Journal Article
• Authors: Cukras, Janusz; Kauczor, Joanna; Norman, Patrick; Rizzo, Antonio; Rikken, Geert L. J. A.; Coriani, Sonia
• Is Part Of: Physical chemistry chemical physics. Volume 18:Issue 19(2016)
• Page Start: 13267
• Page End: 13279
• Publication Date: 2016-04-27
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c6cp01465h
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : A schematic representation of magneto-chiral effects. 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 andl -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.