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Ab initio surface hopping simulation on dissociative recombination of H 3 O +
2006
Chemical Physics Letters
The dissociative recombination of H 3 O + has been studied by the ab initio direct trajectory simulations at the state-averaged complete active space self-consistent field level to investigate tendency in the branching ratios of the dissociative products. Five electronic states of H 3 O including two Rydberg states have been taken into account in the simulations, and nonadiabatic transitions among adiabatic states were taken into account by the Tully's fewest switches algorithm. It is verified
doi:10.1016/j.cplett.2005.11.034
fatcat:2veips334ve6fhgtj3t42updda