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

30 April 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


chemical Bonding
Quantum Chemical topology
Excited states


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