Loading...
research article
Visualizing and Quantifying Interactions in the Excited State
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. We here demonstrate its usefulness by pinpointing visual and numerical DORI signatures for both intra- and intermolecular excited state situations.
Type
research article
Web of Science ID
WOS:000390600900024
Publication date
2016
Publisher
Published in
Volume
22
Start page
1
End page
9
Peer reviewed
NON-REVIEWED
EPFL units
Available on Infoscience
September 30, 2016
Use this identifier to reference this record