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Updated: Jun 3, 2026
12:11
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Using the computer to understand the chemistry of conical intersections.
Igor Schapiro1, Federico Melaccio, Elena N Laricheva
1Chemistry Department, Bowling Green State University, Bowling Green, OH 43403, USA.
Summary
Computational chemistry aids photochemical studies by explaining photon energy use. Conical intersections are key to controlling photochemical reaction selectivity and efficiency.
Area of Science:
- Computational chemistry
- Photochemistry
- Photobiology
Background:
- The "photochemical funnel" concept emerged in the 1960s-1970s.
- Ab initio multiconfigurational quantum chemistry developed in the 1980s-1990s.
- Theoretical models are crucial for understanding molecular energy dissipation.
Purpose of the Study:
- To elucidate the role of theoretical models in photochemical and photobiological research.
- To highlight the significance of conical intersections in controlling photochemical processes.
- To review the historical development and ongoing contributions to the field.
Main Methods:
- Application of theoretical models in computational chemistry.
- Utilizing ab initio multiconfigurational quantum chemistry.
- Analysis of conical intersections in photochemical reactions.
Main Results:
- Conical intersections play a central role in molecular-level control.
- These intersections influence the selectivity and efficiency of photochemical reactions.
- Understanding energy dissipation pathways is facilitated by these models.
Conclusions:
- Conical intersections are fundamental to understanding photochemical reaction mechanisms.
- Computational chemistry provides essential tools for resolving complex photophysical problems.
- Ongoing research continues to refine our understanding of light-molecule interactions.
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