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- Cukras, JanuszUniversity of Trieste, Italy; University of Warsaw, Poland (author)
A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion
- Article/chapterEnglish2016
Publisher, publication year, extent ...
- 2016
- ROYAL SOC CHEMISTRY,2016
- printrdacarrier
Numbers
- LIBRIS-ID:oai:DiVA.org:liu-129155
- https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-129155URI
- https://doi.org/10.1039/c6cp01465hDOI
- https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-198706URI
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- Language:English
- Summary in:English
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- 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]
- QC 20240110
- 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.
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- Kauczor, JoannaLinköpings universitet,Institutionen för fysik, kemi och biologi,Tekniska fakulteten(Swepub:liu)joaka07 (author)
- Norman, PatrickLinköpings universitet,Teoretisk kemi,Tekniska fakulteten(Swepub:kth)u1c4e2k0 (author)
- Rizzo, AntonioIPCF CNR, Italy (author)
- Rikken, Geert L. J. A.UPS, France; UPS, France (author)
- Coriani, SoniaUniversity of Trieste, Italy; Aarhus University, Denmark (author)
- University of Trieste, Italy; University of Warsaw, PolandInstitutionen för fysik, kemi och biologi (creator_code:org_t)
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- In:Physical Chemistry, Chemical Physics - PCCP: ROYAL SOC CHEMISTRY18:19, s. 13267-132791463-90761463-9084
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