Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations
- Dmitry V. Makhov, Lewis Hutton, Adam Kirrander and Dmitry Shalashilin
- Publication , Prediction challenge
Abstract: We present the result of our calculations of ultrafast electron diffraction (UED) for cyclobutanone excited into the S2 electronic state, which is based on the non-adiabatic dynamics simulations with the Ab Initio Multiple Cloning (AIMC) method with the electronic structure calculated at the SA(3)-CASSCF(12,12)/aug-cc-pVDZ level of theory.
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Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals—A trajectory surface hopping and XMS-CASPT2 perspective
- Jiří Janoš, Joao Pedro Figueira Nunes, Daniel Hollas, Petr Slavíček and Basile F. E. Curchod
- Publication , Prediction challenge
Abstract: This work is part of a prediction challenge that invited theoretical/computational chemists to predict the photochemistry of cyclobutanone in the gas phase, excited at 200 nm by a laser pulse, and the expected signal that will be recorded during a time-resolved megaelectronvolt ultrafast electron diffraction (MeV-UED).
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