Physical Chemistry

Chemical Bonding in Excited States: Electron Localization, Delocalization and Statistics in Real Space


In this contribution, we continue with our enterprise regarding the systematization of chemical bonding in excited states. We show how real space electron localization and delocalization measures, coupled to the statistical analysis of electron number distribution functions, may be used to discover uncharted territories in chemical bonding that are not easily accessible by other theoretical or computational means. The possibility of exotic bonding landscapes in excited states was already predicted years ago (PCCP 9, 1087, 2007). Here we demonstrate how easily these situations can be met.


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