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.
Charge-displacement analysis for excited states
ANGELI, Celestino;CIMIRAGLIA, Renzo;
2014
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.I documenti in SFERA sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
