A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion Show others and affiliations
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
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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, p. 13267-13279
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Identifiers URN: urn:nbn:se:liu:diva-129155 DOI: 10.1039/c6cp01465h ISI: 000376138000016 PubMedID: 27118603 OAI: oai:DiVA.org:liu-129155 DiVA, id: 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]
2016-06-132016-06-132017-11-28