A complex-polarization-propagator protocol for magneto-chiral axial dichroism and birefringence dispersion.
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.
Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Trieste, via Giorgieri 1, 34127 Trieste, Italy. coriani@units.it.
Janusz
J
Cukras
Joanna
J
Kauczor
Patrick
P
Norman
Antonio
A
Rizzo
Geert L J A
GL
Rikken
Sonia
S
Coriani