Making sense of Coulomb explosion Imaging of methanol di-cation: 2-body fragmentation - The 85th Meeting of the Israel Chemical Society

Ester Livshits ¹ Itamar Luzon ² Krishnendu Gope ² Krishna Jagtap ² Oleg Lioubashevski ² Roi Baer ¹ Daniel Strasser ²

¹Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel
²Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel

A multifaceted agreement between ab initio theoretical predictions and experimental measurements, including branching ratios and channel-specific kinetic energy release, leads to the identification of new mechanisms in Coulomb-explosion(CE) in methanol. These identified mechanisms include direct nonadiabatic Coulomb explosion responsible for CO bond-breaking, a long-range “inverse harpooning” dominating the production of H₂⁺ + HCOH⁺ and other complex dynamics forming products such as H₂O⁺and H³⁺. These mechanisms provide general concepts that should beuseful for analyzing future time-resolved Coulomb explosion imaging of methanol as well as other molecular systems. These advances are enabled by a combination of recently developed experimental and computational techniques, using weak ultrafast EUV pulses to initiate the CE and a high-level quantum chemistry approach to follow the resulting field-free nonadiabatic molecular dynamics.

Coulomb Explosion Pathways