Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states.
- Author(s): Closser, Kristina D;
- Gessner, Oliver;
- Head-Gordon, Martin
- et al.
Published Web Locationhttps://doi.org/10.1063/1.4869193
The dynamics resulting from electronic excitations of helium clusters were explored using ab initio molecular dynamics. The simulations were performed with configuration interaction singles and adiabatic classical dynamics coupled to a state-following algorithm. 100 different configurations of He7 were excited into the 2s and 2p manifold for a total of 2800 trajectories. While the most common outcome (90%) was complete fragmentation to 6 ground state atoms and 1 excited state atom, 3% of trajectories yielded bound, He2(*), and <0.5% yielded an excited helium trimer. The nature of the dynamics, kinetic energy release, and connections to experiments are discussed.