Using a multistate mapping approach to surface hopping to predict the ultrafast electron diffraction signal of gas-phase cyclobutanone
- Lewis Hutton, Andrés Moreno Carrascosa, Andrew W. Prentice, Mats Simmermacher, Johan E. Runeson, Martin J. Paterson and Adam Kirrander
- Publication , Prediction challenge
Using the recently developed multistate mapping approach to surface hopping (multistate MASH) method combined with SA(3)- CASSCF(12,12)/aug-cc-pVDZ electronic structure calculations, the gas-phase isotropic ultrafast electron diffraction (UED) of cyclobutanone is predicted and analyzed…
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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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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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