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

Dmitry V Makhov; Lewis Hutton; Adam Kirrander; Dmitrii V Shalashilin

doi:10.1063/5.0203683

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

J Chem Phys. 2024 Apr 28;160(16):164310. doi: 10.1063/5.0203683.

Authors

Dmitry V Makhov^{1

2}, Lewis Hutton³, Adam Kirrander³, Dmitrii V Shalashilin¹

Affiliations

¹ School of Chemistry, University of Leeds, Leeds LS2 9JT, United Kingdom.
² School of Mathematics, University of Bristol, Fry Building, Woodland Road, Bristol BS8 1UG, United Kingdom.
³ Physical and Theoretical Chemistry Laboratory, Department of Chemistry, University of Oxford, Oxford OX1 3QZ, United Kingdom.

PMID: 38661201
DOI: 10.1063/5.0203683

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.