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.


This work is among fifteen works that aim to predict the cyclobutanone chemistry after photoexcitation. Our method of choice was also the method of choice of other research groups, indicating its popularity. Results seem to be robust with the method (CASSCF/FSSH). Other combinations, however led to different results. We are looking forward to see the results of the experiment and compare!

Sandra Gómez
Universidad de Salamanca

Read the Original

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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