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A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion
University of Trieste, Italy; University of Warsaw, Poland.
Linköping University, Department of Physics, Chemistry and Biology. Linköping University, Faculty of Science & Engineering.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Chemistry. Linköping University, Faculty of Science & Engineering.
IPCF CNR, Italy.
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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) PublishedText
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 SOC CHEMISTRY , 2016. Vol. 18, no 19, 13267-13279 p.
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URN: urn:nbn:se:liu:diva-129155DOI: 10.1039/c6cp01465hISI: 000376138000016PubMedID: 27118603OAI: oai:DiVA.org:liu-129155DiVA: diva2:936042
Note

Funding Agencies|University of Trieste [CHIM02-Ricerca]; PRIN funding scheme [2009C28YBF_001]; AIAS-COFUND Marie-Curie program [609033]; COST-CMTS Action COnvergent Distributed Environment for Computational Spectroscopy (CODECS) [CM1002]; Interdisciplinary Centre for Mathematical and Computational Modelling (ICM); University of Warsaw [G56-20]

Available from: 2016-06-13 Created: 2016-06-13 Last updated: 2016-06-13

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Kauczor, JoannaNorman, Patrick
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