Non-adiabatic dynamics combining Ehrenfest, decoherence, and multiscale approaches applied to ionic rare-gas clusters photodissociation, post-ionization fragmentation, and collisions

Electron diffraction as a structure tool for charged and neutral nanoclusters formed in superfluid helium droplets

“…We note here that our work on Ar N + is the first experimental report on the structures of Ar clusters. The dissociative nature of the cluster 89,100–102 and the lack of high resolution spectral features 82,84,89 make ED perhaps the only choice in this case.…”

Electronic effects in the dissociative ionisation of pyrene clusters

“…A number of studies do exist in the case of prototype systems such as rare gas clusters due to the relevance of the Diatomics-In-Molecules approach–see for instance ref. 38–41 and references therein. In relatively small aromatic compounds and PAH cation monomers, the theoretical description of energy relaxation and conversion in electronic excited states has been investigated by several groups, 42–51 analysing the role of conical intersections and the efficiency of non-adiabatic transitions and vibrational redistribution.…”

“…A number of studies do exist in the case of prototype systems such as rare gas clusters due to the relevance of the Diatomics-In-Molecules approach-see for instance ref. 38-41 and references therein. In relatively small aromatic compounds and PAH cation monomers, the theoretical description of energy relaxation and conversion in Fig.…”

Thermodynamics of small mercury clusters and the role of electronically excited states: a case study on Hg13

“…Presently, this kind of investigation is being carried out by our group combining isothermal–isobaric molecular dynamics approaches 35,36 with our implementations of methods for simulations of (generally) non-adiabatic atomistic processes. 37…”