Prediction Through Quantum Dynamics Simulations: Photo-excited Cyclobutanone
- Olivia Bennett, Antonia Freibert, K. Eryn Spinlove and Graham A. Worth
- Prediction challenge , Publication
Abstract: 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.
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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
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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The Photochemistry of Rydberg-Excited Cyclobutanone: Photoinduced Processes and Ground State Dynamics
Abstract: Owing to ring-strain, cyclic ketones exhibit complex excited-state dynamics with multiple competing photochemical channels active on the ultrafast timescale.
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