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Related Experiment Videos

Exploring molecular complexity: conical intersections and NH3 photodissociation.

David R Yarkony1

  • 1Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, USA.

The Journal of Chemical Physics
|July 21, 2004
PubMed
Summary

Researchers explored conical intersections in ammonia photodissociation. A newly found seam of these intersections, accessible from the A state, influences dissociation pathways.

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Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics.

Journal of chemical theory and computation·2022

Area of Science:

  • Physical Chemistry
  • Quantum Chemistry
  • Spectroscopy

Background:

  • Ammonia (NH3) photodissociation is crucial for understanding atmospheric chemistry.
  • The A 1A2" state of NH3 is known to undergo complex dissociation dynamics.
  • Conical intersections are critical points in molecular potential energy surfaces that facilitate nonadiabatic transitions.

Purpose of the Study:

  • To investigate the role of conical intersections in the photodissociation of the A 1A2" state of ammonia.
  • To locate and characterize previously unknown conical intersection seams.
  • To understand how these intersections influence adiabatic versus nonadiabatic dissociation pathways.

Main Methods:

  • Utilized extended atomic basis sets for high-accuracy electronic structure calculations.

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  • Employed a large configuration state function expansion (approx. 8.5 million terms) to describe the electronic wavefunction.
  • Mapped the potential energy surfaces to identify seams of conical intersections.

    • Main Results:

    • A previously uncharacterized portion of the 1 1A-2 1A seam of conical intersections was identified.
    • This newly found seam possesses only C(s) symmetry.
    • The seam is readily accessible from the equilibrium geometry of the A 1A2" state of NH3.

    Conclusions:

    • The newly discovered conical intersection seam is expected to significantly impact NH3 photodissociation dynamics.
    • These intersections likely mediate the competition between adiabatic and nonadiabatic decay routes.
    • Further theoretical and experimental studies are warranted to fully elucidate these mechanisms.