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@ARTICLE{Burt:475622,
      author       = {Burt, Michael and Minion, Louis and Lee, Jason Wai Lung},
      title        = {{P}redicting {C}oulomb explosion fragment angular
                      distributions using molecular ground-state vibrational
                      motion},
      journal      = {Physical chemistry, chemical physics},
      volume       = {24},
      number       = {19},
      issn         = {1463-9076},
      address      = {Cambridge},
      publisher    = {RSC Publ.},
      reportid     = {PUBDB-2022-01382},
      pages        = {11636 - 11645},
      year         = {2022},
      abstract     = {Laser-induced Coulomb explosions can be used to identify
                      gas-phase molecular structures through correlations
                      betweenfragment ion trajectories. This report presents a
                      model for predicting these outcomes, which first establishes
                      the neutralequilibrium geometry of a target molecule using
                      electronic structure calculations, and then samples a
                      probability distributionof potential ground-state
                      configurations by allowing for zero-point vibrational
                      motion. Candidate structuresare assumed to explode
                      instantaneously into charged fragments, and the simulated
                      ion trajectories are correlated usingrecoil-frame covariance
                      analysis. The effects of detection efficiency and
                      fluctuating experimental conditions are alsoconsidered. The
                      results were found to match experimental data, indicating
                      that Coulomb explosion fragment angulardistributions
                      produced from highly-charged ions depend largely on the
                      internal motion of the target molecule.},
      cin          = {FS-SMP},
      ddc          = {540},
      cid          = {I:(DE-H253)FS-SMP-20171124},
      pnm          = {631 - Matter – Dynamics, Mechanisms and Control
                      (POF4-631)},
      pid          = {G:(DE-HGF)POF4-631},
      experiment   = {EXP:(DE-MLZ)NOSPEC-20140101},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {35521679},
      UT           = {WOS:000791982000001},
      doi          = {10.1039/D2CP01114J},
      url          = {https://bib-pubdb1.desy.de/record/475622},
}