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Open Access Publications from the University of California

Simulations of the dissociation of small helium clusters with ab initio molecular dynamics in electronically excited states

  • Author(s): Closser, KD
  • Gessner, O
  • Head-Gordon, M
  • et al.

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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 He7were 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. © 2014 AIP Publishing LLC.

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