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A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion
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2016 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 18, no 19, 13267-13279 p.Article in journal (Refereed) Published
Abstract [en]

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. © the Owner Societies 2016.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2016. Vol. 18, no 19, 13267-13279 p.
National Category
Theoretical Chemistry
URN: urn:nbn:se:kth:diva-198706DOI: 10.1039/c6cp01465hISI: 000376138000016ScopusID: 2-s2.0-84971333859OAI: diva2:1059134

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Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2017-01-16Bibliographically approved

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