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

preprint
submitted on 26.04.2019 and posted on 30.04.2019 by José Luis Casals-Sainz, Jesús Jara-Cortés, Jesús Hernández-Trujillo, José Manuel Guevara-Vela, Evelio Francisco, Angel Martín Pendás

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.

Funding

Mineco CTQ2015-65790-P

Ficyt IDI-2018-000177

UNAM LANCAD-UNAM-DGTIC-103

UNAM 5000-9004

History

Email Address of Submitting Author

ampendas@uniovi.es

Institution

Universidad de Oviedo

Country

España

ORCID For Submitting Author

0000-0002-4471-4000

Declaration of Conflict of Interest

No conflict of interest

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Read the published paper

in Chemistry – A European Journal

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