What is it about?
What happens to the cyclobutanone molecule after is irradiated with light? How does it break and which products does it form? How does its electronic diffraction spectrum look like? In this work, we use computer simulations to answer these questions.
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Why is it important?
Last summer, an electronic diffraction experiment in cyclobutanone at SLAC national laboratory in Stanford was announced. Researchers from computational labs were challenged to predict the outcome of the experiment before its results are published. Being able to predict the outcome of experiments is a desirable quality of computer simulations.
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This page is a summary of: Photofragmentation of cyclobutanone at 200 nm: TDDFT vs CASSCF electron diffraction, The Journal of Chemical Physics, March 2024, American Institute of Physics,
DOI: 10.1063/5.0197895.
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