Visualizing and Quantifying Interactions in the Excited State

Laurent Vannay; Eric Brémond; Piotr de Silva; Clémence Corminboeuf

doi:10.1002/chem.201603914

Visualizing and Quantifying Interactions in the Excited State

Chemistry. 2016 Dec 19;22(51):18442-18449. doi: 10.1002/chem.201603914. Epub 2016 Nov 7.

Authors

Laurent Vannay¹, Eric Brémond^{1

2}, Piotr de Silva^{1

3}, Clémence Corminboeuf¹

Affiliations

¹ Laboratory for Computational Molecular Design, Ecole Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland.
² CompuNet, Istituto Italiano di Tecnologia, via Morego 30, 16163, Genoa, Italy.
³ Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts, 02139, USA.

PMID: 27943505
DOI: 10.1002/chem.201603914

Abstract

Determining the location and nature of the electron pairs within a molecule provides an intuitive representation of electronic structures. Yet, most of the available theoretical representations are not suitable for describing excited state phenomena. The density overlap region indicator (DORI) scalar field, which depends only on the density and its derivatives, overcomes previous limitations, while keeping the intuitiveness of popular scalar fields. Here, its usefulness is demonstrated by pinpointing visual and numerical DORI signatures for both intra- and intermolecular excited state situations.

Keywords: DORI; bonding descriptors; electronic structures; excited states; noncovalent interactions.