title: Charge-displacement analysis for excited states.
abstract: 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.
authors: Istituto CNR di Scienze e Tecnologie Molecolari, via Elce di Sotto 8, I-06123 Perugia, Italy.
authors: Enrico
authors: E
authors: Ronca
authors: Istituto CNR di Scienze e Tecnologie Molecolari, via Elce di Sotto 8, I-06123 Perugia, Italy.
authors: Mariachiara
authors: M
authors: Pastore
authors: Istituto CNR di Scienze e Tecnologie Molecolari, via Elce di Sotto 8, I-06123 Perugia, Italy.
authors: Leonardo
authors: L
authors: Belpassi
authors: Istituto CNR di Scienze e Tecnologie Molecolari, via Elce di Sotto 8, I-06123 Perugia, Italy.
authors: Filippo
authors: F
authors: De Angelis
authors: Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Ferrara, via Borsari 46, I-44100 Ferrara, Italy.
authors: Celestino
authors: C
authors: Angeli
authors: Dipartimento di Scienze Chimiche e Farmaceutiche, Università degli Studi di Ferrara, via Borsari 46, I-44100 Ferrara, Italy.
authors: Renzo
authors: R
authors: Cimiraglia
authors: Istituto CNR di Scienze e Tecnologie Molecolari, via Elce di Sotto 8, I-06123 Perugia, Italy.
authors: Francesco
authors: F
authors: Tarantelli
mesh_terms: D003198:Computer Simulation; D004583:Electrons; D005030:Ethylenes / Q000737:chemistry; D005557:Formaldehyde / Q000737:chemistry; D006859:Hydrogen / Q000737:chemistry*
chemical_list: D005030:Ethylenes; D005557:Formaldehyde; D006859:Hydrogen; C036216:ethylene