A complex-polarization-propagator magneto-chiral axial dichroism and dispersion
| Autor: | J. Cukras, J. Kauczor, P. Norman, A. Rizzo, G. L. J. A. Rikken, S. Coriani |
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| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: | |
| Zdroj: | Physical chemistry chemical physics (Online) 18 (2016): 13267–13279. doi:10.1039/C6CP01465H info:cnr-pdr/source/autori:J. Cukras, J. Kauczor, P. Norman, A. Rizzo, G. L. J. A. Rikken, and S. Coriani/titolo:A complex-polarization-propagator magneto-chiral axial dichroism and dispersion/doi:10.1039%2FC6CP01465H/rivista:Physical chemistry chemical physics (Online)/anno:2016/pagina_da:13267/pagina_a:13279/intervallo_pagine:13267–13279/volume:18 |
| DOI: | 10.1039/C6CP01465H |
| Popis: | A computational protocol to magneto-chiral dichroism and magneto-chiral birefringence dispersion is presented within the framework of damped response theory, also known as complex polarization propagator theory, al 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 Lalanine are presented and compared with corresponding results 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 are discussed. |
| Databáze: | OpenAIRE |
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