Non adiabatic dynamics of photoexcited cyclobutanone: predicting structural measurements from trajectory surface hopping with XMS-CASPT2 simulations
arxiv(2024)
摘要
For years, theoretical calculations and scalable computer simulations have
complemented ultrafast experiments as they offer the advantage to overcome
experimental restrictions and have access to the whole dynamics. This synergy
between theory and experiment promises to yield a deeper understanding of
photochemical processes, offering valuable insights into the behavior of
complex systems at the molecular level. However, the capacity of theoretical
models to predict ultrafast experimental outcomes has remained largely
unexplored. In this work, we aim to predict the electron diffraction signals of
an upcoming ultrafast photochemical experiment using high-level electronic
structure calculations and non adiabatic dynamics simulations. In particular,
we perform trajectory surface hopping with XMSCASPT2 simulations for
understanding mechanistic photodissociation of cyclobutanone upon excitation at
200 nm.
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