Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations

Abstract:

We present the result of our calculations of ultrafast electron diffraction (UED) for cyclobutanone excited into the S2 electronic state, which is based on the non-adiabatic dynamics simulations with the Ab Initio Multiple Cloning (AIMC) method with the electronic structure calculated at the SA(3)-CASSCF(12,12)/aug-cc-pVDZ level of theory. The key features in the UED pattern were identified, which can be used to distinguish between the reaction pathways observed in the AIMC dynamics, although there is a significant overlap between representative signals due to the structural similarity of the products. The calculated UED pattern can be compared with the experiment.

Additional Resources

DOI: 10.1063/5.0203683

Bibtex:

@article{mak24ultrafast,
    author = {Makhov, Dmitry V. and Hutton, Lewis and Kirrander, Adam and Shalashilin, Dmitrii V.},
    title = {Ultrafast electron diffraction of photoexcited gas-phase cyclobutanone predicted by ab initio multiple cloning simulations},
    journal = {The Journal of Chemical Physics},
    volume = {160},
    number = {16},
    pages = {164310},
    year = {2024},
    month = {04},
    issn = {0021-9606},
    doi = {10.1063/5.0203683},
    url = {https://doi.org/10.1063/5.0203683},
    eprint = {https://pubs.aip.org/aip/jcp/article-pdf/doi/10.1063/5.0203683/19899747/164310\_1\_5.0203683.pdf},
}