A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion?
Physical Chemistry Chemical Physics Pub Date: 2016-04-12 DOI: 10.1039/C6CP01465H
Abstract
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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Journal Name：Physical Chemistry Chemical Physics
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CAS no.: 89640-58-4
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