Prediction Challenge
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Prediction Through Quantum Dynamics Simulations: Photo-excited Cyclobutanone
- Olivia Bennett, Antonia Freibert, K. Eryn Spinlove and Graham A. Worth
- Prediction challenge , Publication
Quantum dynamics simulations are becoming a standard tool for simulating photo-excited molecular systems involving a manifold of coupled states, known as non-adiabatic dynamics. While these simulations have had many successes in explaining experiments and giving details of non-adiabatic transitions, the question remains as to their predictive power…
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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 , Project collaboration
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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The Photochemistry of Rydberg-Excited Cyclobutanone: Photoinduced Processes and Ground State Dynamics
Owing to ring-strain, cyclic ketones exhibit complex excited-state dynamics with multiple competing photochemical channels active on the ultrafast timescale. While the excitedstate dynamics of cyclobutanone after π ∗ ← n excitation into the lowest-energy excited singlet state (S1) has been extensively studied, the dynamics following 3s ← n excitation into the higher-lying singlet Rydberg (S2) state are less well understood…
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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
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). We present here our theoretical predictions…
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