@article{11,
  keywords = {Ultrafast Single Molecule Imaging via Femtosecond Laser},
  author = {Kaili Tian and Ali Ramadhan and Marcel Nooijen and Stefan Pantazi V and Reza Karimi and Joseph Sanderson},
  title = {Approaches for constraining uncertainty and degeneracy in geometry reconstruction of molecules from simulated Coulomb explosion data},
  abstract = {<p>Coulomb explosion imaging (CEI) data, consisting of atomic ion momenta, resulting from a rapid (few fs) ionization event, is typically recorded as a first step in the generation of a single molecule geometry measurement or the production of a ‘molecular movie’ that watches the evolution of an excited state geometry in time. Deriving a reliable geometry from this data is a crucial and challenging step, as unique solutions may not exist. In this work, we start by simulating the geometries of a molecule, which is out of equilibrium, the asymmetric carbonyl sulfide (OCS) molecule. We generate momentum data resulting from six-fold ionization and investigate two methods to reconstruct geometries. The first method is a look-up table, which is simple in principle but shows limitations in terms of accuracy and ability to identify multiple ‘degenerate’ solutions. The second is a new method using nonlinear constrained optimization&nbsp;…</p>
},
  year = {2024},
  journal = {Computer Physics Communications},
  volume = {297},
  chapter = {109074},
  month = {2024/4/1},
  url = {https://www.sciencedirect.com/science/article/pii/S0010465523004198},
  doi = {10.1016/j.cpc.2023.109074},
}