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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, p. 13267-13279Article 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.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2016. Vol. 18, no 19, p. 13267-13279
National Category
Theoretical Chemistry
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URN: urn:nbn:se:kth:diva-198706DOI: 10.1039/c6cp01465hISI: 000376138000016PubMedID: 27118603Scopus ID: 2-s2.0-84971333859OAI: oai:DiVA.org:kth-198706DiVA, id: diva2:1059134
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QC 20240110

Available from: 2016-12-22 Created: 2016-12-21 Last updated: 2024-03-15Bibliographically approved

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Norman, P.

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