Dynamics resulting from electronic excitations of helium clusters were explored using ab initio molecular dynamics. The simulations were performed with configuration interaction singles (CIS) and adiabatic classical dynamics coupled to a state-following algorithm. The most common outcome (90%) was complete fragmentation to 6 ground state atoms and 1 excited state atom with 3% of trajectories yielding bound, He2*, <0.5% yielding He3* and 7% stagnating. The nature of the dynamics, kinetic energy release and connections to experiments are discussed.

Simulations of small helium cluster dissociation in electronically excited states using ab initio molecular dynamics

248th National Meeting (2014)

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