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Related Experiment Videos

Environmental effects on a conical intersection: a model study.

Irene Burghardt1, Lorenz S Cederbaum, James T Hynes

  • 1Département de Chimie, Ecole Normale Supérieure, 24 rue Lhomond, F-75231 Paris cedex 05, France. irene.burghardt@ens.fr

Faraday Discussions
|October 9, 2004
PubMed
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This study introduces a model for how polar environments affect excited-state processes at conical intersections (CIs) involving charge transfer. It reveals how solvent interactions influence CI topology and charge translocation in molecules.

Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • Excited-state processes involving conical intersections (CIs) are crucial in photochemistry.
  • Charge transfer phenomena at CIs are highly sensitive to environmental effects.
  • Understanding chromophore-environment interactions is key to controlling photochemical reactions.

Purpose of the Study:

  • To develop a theoretical formulation for describing chromophore-environment interactions at CIs with charge transfer.
  • To investigate the influence of polar and polarizable environments on CI topology and charge translocation.
  • To extend existing models for CIs in protonated Schiff bases and related systems.

Main Methods:

  • Extension of the two-electron two-orbital model.

Related Experiment Videos

  • Inclusion of electrostatic effects using a dielectric continuum model.
  • Representation of the coupled chromophore-environment system using molecular and solvent coordinates to map free energy surfaces.

    • Main Results:

    • The proposed formulation effectively models the chromophore-environment interaction.
    • The dielectric continuum model accounts for environmental electrostatic effects on CI topology.
    • Analysis of "frozen" and equilibrium solvation effects reveals their impact on CI location and character.

    Conclusions:

    • Environmental polarity and polarizability significantly influence excited-state processes at conical intersections.
    • The developed model provides insights into charge translocation phenomena at CIs.
    • This work lays the foundation for further studies on solvent effects in photochemical reactions involving CIs.