Computational prediction of the ISC rate for triplet norbornene

Jeremy N. Harvey*, Stefan Grimme, Markus Woeller, Sigrid D. Peyerimhoff, David Danovich, Sason Shaik

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

The radiationless decay of T1 norbornene to the singlet ground state is studied using density-functional and ab initio CASSCF calculations of the potential energy surface crossing and of the spin-orbit coupling. The rate of decay is predicted using two approximate multi-dimensional non-adiabatic methods, one of which is based on Fermi's Golden Rule, and the other is a version of RRKM theory adapted for non-adiabatic processes. Unlike a previous Landau-Zener treatment of this process by some of us [Chem. Phys. Lett. 287 (1998) 601-607], both methods correctly predict a short lifetime for the triplet excited state, in reasonable agreement with experimental data. This underlines the importance of tunnelling in non-radiative relaxation processes.

Original languageEnglish
Pages (from-to)358-362
Number of pages5
JournalChemical Physics Letters
Volume322
Issue number5
DOIs
StatePublished - 26 May 2000

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