Charge-displacement analysis for excited states

Ronca, Enrico and Pastore , Mariachiara and Belpassi, Leonardo and De Angelis, Filippo and Angeli, Celestino and Cimiraglia, Renzo and Tarantelli, Francesca (2014) Charge-displacement analysis for excited states. The Journal of Chemical Physics, 140 (054110). ISSN 0021-9606

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We extend the Charge-Displacement (CD) analysis, already successfully employed to describe the nature of intermolecular interactions [L. Belpassi et al. , J. Am. Chem. Soc.132, 13046 (2010)] and various types of controversial chemical bonds [L. Belpassi et al. , J. Am. Chem. Soc.130, 1048 (2008); N. Salvi et al. , Chem. Eur. J.16, 7231 (2010)], to study the charge fluxes accompanying electron excitations, and in particular the all-important charge-transfer (CT) phenomena. We demonstrate the usefulness of the new approach through applications to exemplary excitations in a series of molecules, encompassing various typical situations from valence, to Rydberg, to CT excitations. The CD functions defined along various spatial directions provide a detailed and insightful quantitative picture of the electron displacements taking place.

Item Type: Article
Uncontrolled Keywords: Charge flux; Electron excitations; Intermolecular interactions; New approaches; Rydberg; Spatial direction
Subjects: 500 Scienze naturali e Matematica > 540 Chimica e scienze connesse
Depositing User: Francesca Cavazzini
Date Deposited: 01 Sep 2014 12:44
Last Modified: 01 Sep 2014 12:44

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