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Visualizing and Quantifying Interactions in the Excited State.

Laurent Vannay1, Eric Brémond1,2, Piotr de Silva1,3

  • 1Laboratory for Computational Molecular Design, Ecole Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland.

Chemistry (Weinheim an Der Bergstrasse, Germany)
|December 13, 2016
PubMed
Summary
This summary is machine-generated.

The density overlap region indicator (DORI) offers an intuitive way to visualize molecular electron pairs, even for complex excited states. This new method provides clear visual and numerical signatures for understanding molecular electronic structures.

Keywords:
DORIbonding descriptorselectronic structuresexcited statesnoncovalent interactions

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Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Molecular Modeling

Background:

  • Understanding molecular electronic structures is crucial for chemical insights.
  • Existing theoretical representations often struggle with excited state phenomena.
  • Intuitive visualization of electron pair locations remains a challenge.

Purpose of the Study:

  • To introduce and validate the density overlap region indicator (DORI) scalar field.
  • To demonstrate DORI's capability in describing excited state phenomena.
  • To provide visual and numerical signatures for excited state electron pair localization.

Main Methods:

  • Utilizing the density overlap region indicator (DORI) scalar field.
  • Analyzing molecular electronic structures based on electron density and its derivatives.
  • Investigating both intra- and intermolecular excited state scenarios.

Main Results:

  • DORI successfully visualizes electron pair locations in excited states.
  • Distinct visual and numerical DORI signatures were identified for excited states.
  • DORI overcomes limitations of previous methods for excited state analysis.

Conclusions:

  • The density overlap region indicator (DORI) is a powerful tool for studying excited state electronic structures.
  • DORI provides an intuitive and accurate representation of electron pair behavior.
  • This method enhances the understanding of intra- and intermolecular excited state processes.