Radiationless decay of excited states of tetrahydrocannabinol through the S1-S0 (conical) intersection

Gábor J. Halász, Andrzej L. Sobolewski, Ágnes Vibók

Research output: Contribution to journalArticle

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 S0-S1 intersection (possible conical intersection, CI) which provides a channel for effective radiationless deactivation of the electronically excited state.

Original languageEnglish
Pages (from-to)503-509
Number of pages7
JournalTheoretical Chemistry Accounts
Volume125
Issue number3-6
DOIs
Publication statusPublished - Mar 1 2010

Keywords

  • Conical intersections
  • Ground and excited electronic states
  • Radiationless decay
  • Tetrahydrocannabinol

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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