Speaker
Description
Can nonadiabatic molecular dynamics simulations predict a photochemical experiment before it is performed? I will discuss this question through the recent cyclobutanone prediction challenge, in which several theory groups predicted the photochemistry and ultrafast electron diffraction signal following 200 nm excitation. The results showed that current methods can often capture the main qualitative dynamics, but that quantitative predictions remain sensitive to electronic structure, initial conditions, nonadiabatic dynamics, and how experimental observables are simulated. The challenge illustrates how ultrafast experiments can test theory not only by providing signals to interpret, but by confronting simulations with observables predicted before the data are known. Such tests would be strengthened by multimodal experiments, where complementary probes separate structural, electronic, and product-channel information, making it possible to identify more precisely what is missing from current models of photochemical dynamics.
| Scientific Topics | Chemistry |
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