Ab initio molecular dynamics (Some figures may appear in colour only in the online journal)
Coulomb explosion
PCA
Statistical analysis
X-ray
Beschreibung:
Coulomb explosion imaging is a promising experimental tool to study individual molecules. In this work simulation data for the x-ray induced Coulomb explosion of 2-iodopyridine is analyzed and the involved fragmentation dynamics are described. It is found that particular final ion momenta show correlations that reflect a collision of two atoms during the explosion. Variations of the proton kinetic energies can be associated with variations in the charge build-up time. Covariances of the forces during the explosion can be utilized to simplify the description of the dynamics in reduced dimensionality using only four collective coordinates.