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Beyond the molecular orbital conception of electronically excited states through the quantum theory of atoms in molecules
2014
Physical Chemistry, Chemical Physics - PCCP
Preserved Fulltext
Application of QTAIM electron density analysis and energy partitioning based on it provide quantitative support for qualitative predictions derived from the MO paradigm, as well as further descriptions for electron density rearrangements in electronically excited states.
doi:10.1039/c4cp00431k
pmid:24709865
fatcat:l7zn475covhm5lvuwxqx2hxbmy