AI Article Synopsis
- The study combines advanced computational methods to analyze how doubly charged uracil molecules break apart when hit by high-energy protons (100 keV).
- Findings align well with experimental data from ion-ion coincidence measurements, indicating reliable results.
- The research highlights that the arrangement of orbitals significantly influences fragmentation patterns, and that immediate dynamics after electron removal can lead to unexpected fragmentation outcomes that don't follow the most energetically favorable paths.
Article Abstract
A combination of time-dependent density functional theory and Born-Oppenheimer molecular dynamics methods is used to investigate fragmentation of doubly charged gas-phase uracil in collisions with 100 keV protons. The results are in good agreement with ion-ion coincidence measurements. Orbitals of similar energy and/or localized in similar bonds lead to very different fragmentation patterns, thus showing the importance of intramolecular chemical environment. In general, the observed fragments do not correspond to the energetically most favorable dissociation path, which is due to dynamical effects occurring in the first few femtoseconds after electron removal.
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| http://dx.doi.org/10.1103/PhysRevLett.107.023202 | DOI Listing |
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