Photoexcited dynamics of the valence states of norbornadiene
The non-radiative decay of photoexcited norbornadiene, which together with its isomer quadricyclane forms a molecular photoswitch, is investigated using surface-hopping non-adiabatic dynamics. The simulations are performed using four levels of electronic structure theory: CASSCF(2,2), CASSCF(4,4), XMS-CASPT2(2,2), and XMS-CASPT2(4,4)…
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Electronic structure of norbornadiene and quadricyclane
The ground and excited state electronic structure of the molecular photoswitches quadricyclane and norbornadiene is examined qualitatively and quantitatively. A new custom basis set is introduced, optimised for efficient yet accurate calculations…
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Valence shell electronically excited states of norbornadiene and quadricyclane
- Joseph C. Cooper, David M. P. Holland, Rebecca A. Ingle... Adam Kirrander and Daniel Rolles
- Publication
The absolute photoabsorption cross sections of norbornadiene (NBD) and quadricyclane (QC), two isomers with chemical formula C7H8 that are attracting much interest for solar energy storage applications, have been measured from threshold up to 10.8 eV using the Fourier transform spectrometer at the SOLEIL synchrotron radiation facility…
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