A MASH simulation of the photoexcited dynamics of cyclobutanone

In response to a community prediction challenge, we simulate the nonadiabatic dynamics of cyclobutanone using the mapping approach to surface hopping (MASH). We consider the first 500 fs of relaxation following photoexcitation to the S2 state and predict the corresponding time-resolved electron-diff...

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Veröffentlicht in:	The Journal of chemical physics 2024-05, Vol.160 (17)
Hauptverfasser:	Lawrence, Joseph E., Ansari, Imaad M., Mannouch, Jonathan R., Manae, Meghna A., Asnaashari, Kasra, Kelly, Aaron, Richardson, Jeremy O.
Format:	Artikel
Sprache:	eng
Schlagworte:	Diffraction Dynamics Electron states Photodissociation Photoexcitation Self consistent fields Simulation Systematic errors
Online-Zugang:	Volltext
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