We introduce individual component maps of
rotatory strength (ICM-RS) and rotatory strength density
(RSD) plots as analysis tools of chiro-optical linear response
spectra deriving from time-dependent density functional
theory (TDDFT) simulations. ICM-RS and RSD allow one
to visualize the origin of chiro-optical response in momentum
or real space, including signed contributions and therefore
highlighting cancellation terms that are ubiquitous in chirality
phenomena, and should be especially useful in analyzing the
spectra of complex systems. As test cases, we use ICM-RS and
RSD to analyze circular dichroism spectra of selected (Ag−
Au)30(SR)18 monolayer-protected metal nanoclusters, showing the potential of the proposed tools to derive insight and
understanding, and eventually rational design, in chiro-optical studies of complex systems.
