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New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge
journal contribution
posted on 2014-09-09, 00:00 authored by Thibaud Etienne, Xavier Assfeld, Antonio MonariIn parallel with the derivation of
a novel descriptor (ϕS) related
to chromophores’ electronic
excited states topology, the present article emphasizes some congruence
of significance between our ϕS index
and formerly developed centroid-related indices. We especially point
out the possibility to formally adapt a barycenter (centroid) approach
to the use of detachment/attachment densities. While the reciprocity
of the two approaches can be mathematically evidenced, we will show
that some difficulties brought by the use of ground and excited states
electron densities in direct space can be overcome by undertaking
some operations on the Hilbert space-related detachment/attachment
matrices. We further wish to point out the crucial case of some chromophores
holding two electron-withdrawing groups symmetrically disposed in
a rod-like structure. Finally, we will qualitatively highlight the
quadratic-like relationship between the amount of displaced charge
induced by light absorption and the ϕS index.
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New InsightDensitycongruenceϕ S indexCentroidbarycenterchargedensityDetachmentcentroidreciprocitysignificanceapproachHilbertTopologyrelationshipchromophorematriceindicesdetachmentarticlestates electron densitiesderivationdifficultyundertakinglight absorptiondescriptorExcited Statesstates topologyChargeIn
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