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Radiationless decay of excited states of tetrahydrocannabinol through the S 1–S 0 (conical) intersection

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Abstract

The ground and electronically excited singlet states of tetrahydrocannabinol have been studied theoretically using density functional and time-dependent density functional methods. The vertical excitation energies, the equilibrium geometries as well as the adiabatic excitation energies have been determined. Opening of the six-membered ring between the oxygen and carbon atoms has been considered as photochemical reaction path. This mechanism leads to a typical excited-state intramolecular hydrogen-transfer process and produces low-lying S 0–S 1 intersection (possible conical intersection, CI) which provides a channel for effective radiationless deactivation of the electronically excited state.

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Notes

  1. Conical intersections (CIs), geometries where two electronic states are truly degenerate, providing a very efficient channel for nonradiative relaxation processes to the ground state on an ultrafast time scale with the extra energy being transformed into heat.

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Acknowledgments

A.V. acknowledges the OTKA Grant No. 80095 and the computational resources provided by the John-von-Neumann Institute, Research Centre Juelich (Project ID ehu01). The Leibniz Supercomputing Centre in Munich is also thanked for providing computational resources on the Linux Cluster.

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Authors and Affiliations

  1. Department of Information Technology, University of Debrecen, PO Box 12, 4010, Debrecen, Hungary

    Gábor J. Halász

  2. Institute of Physics, Polish Academy of Sciences, 02668, Warsaw, Poland

    Andrzej L. Sobolewski

  3. Department of Theoretical Physics, University of Debrecen, PO Box 5, 4010, Debrecen, Hungary

    Ágnes Vibók

Authors
  1. Gábor J. Halász
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  2. Andrzej L. Sobolewski
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  3. Ágnes Vibók
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Correspondence to Ágnes Vibók.

Additional information

Dedicated to Professor Sandor Suhai on the occasion of his 65th birthday and published as part of the Suhai Festschrift Issue.

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Halász, G.J., Sobolewski, A.L. & Vibók, Á. Radiationless decay of excited states of tetrahydrocannabinol through the S 1–S 0 (conical) intersection. Theor Chem Acc 125, 503–509 (2010). https://doi.org/10.1007/s00214-009-0673-2

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