Photofragmentation of cyclobutanone at 200 nm: TD-DFT vs CASSCF electron diffraction

Alberto Martín Santa Daría, Javier Hernández-Rodríguez, Lea M. Ibele +1

To simulate a 200 nm photoexcitation in cyclobutanone to the n-3s Rydberg state, classical trajectories were excited from a Wigner distribution to the singlet state manifold based…