Visualizing and Quantifying Interactions in the Excited State

Laurent Vannay, Eric Bremond, Piotr de Silva, Clemence Corminboeuf

Research output: Contribution to journalJournal articleResearchpeer-review

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.
Original languageEnglish
JournalChemistry-a European Journal
Volume22
Issue number51
Pages (from-to)18442-18449
Number of pages8
ISSN0947-6539
DOIs
Publication statusPublished - 2016
Externally publishedYes

Keywords

  • DORI
  • Bonding descriptors
  • Electronic structures
  • Excited states
  • Noncovalent interactions

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