Year: 2025
Type: article
Abstract: a delocalized property. However, how to systematically partition dichroic contributions from the point of view of electronic structure simulations remains an open question. Here, we introduce the concept of chiral population analysis that connects chirality to the atomic orbital picture. In analogy with Mulliken population analysis, which assigns charges to atomic orbitals, chiral populations allow the dichroic response to be distributed among the participating atomic orbitals. This decomposition can be further visualized in real space by representing it in terms of isosurface plots, providing an intuitive way to connect the dichroic response to its origins. Thus chiral population analysis can be particularly useful to assess the extent to which a given electronic transition is sensitive to chirality as a local or global feature of the molecular geometry.
Source: Chemical Science
DOI: 10.1039/d5sc04423e
Language: English
Subfield: Spectroscopy
Field: Chemistry
Domain: Physical Sciences
Open Access status: diamond
Funders: U.S. Department of Energy, Battelle, University of California, Center for Integrated Nanotechnologies, National Energy Research Scientific Computing Center, Environmental Molecular Sciences Laboratory, Office of Science, Basic Energy Sciences, Biological and Environmental Research, Chemical Sciences, Geosciences, and Biosciences Division, Argonne National Laboratory, Los Alamos National Laboratory, Pacific Northwest National Laboratory, Institute for Materials Science, Los Alamos National Laboratory
Awards: G122673668, G1286236842, G1286251239, G1313983767, G1337544421, G1457455291, G1677143136, MODELING OF MULTIDIMENSIONAL X-RAY PROBES OF CHEMICAL PROCESSES AND DYNAMICS IN MOLECULAR SYSTEMS, THEORY AND SIMULATION OF ULTRAFAST NONLINEAR X-RAY SPECTROSCOPY OF MOLECULES, G222768804, G223002938, MODELING OF MULTIDIMENSIONAL X-RAY PROBES OF CHEMICAL PROCESSES AND DYNAMICS IN MOLECULAR SYSTEMS, G2638771445, G2988778103, G30714459, G3083819904, G3285740596, G3394339381, G3624714557, G419881185, G42916606, G4383877833, G4402424496, G440375865, G4501827968, G4694982126, G498139845, G5076365615, TAS::89 0222::TAS - THEORY AND SIMULATION OF NONLINEAR X-RAY SPECTROSCOPY OF MOLECULES, G5648016710, G5726405315, G613759197, G650090426, G6597962636, G7016439495, G7121909114, G7257112988, G7787287669, TAS::89 0222::TAS - THEORY AND SIMULATION OF NONLINEAR X-RAY SPECTROSCOPY OF MOLECULES, G8437677540, G969889393
OpenAlex ID: W4412791959