Ab initio surface hopping simulation on dissociative recombination of H 3 O +

Megumi Kayanuma, Tetsuya Taketsugu, Keisaku Ishii
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
more » ... hat the highest energy products, OH + 2H, were generated in 87% of trajectories, while the most exothermic products, H 2 O + H, were generated in 10% of trajectories.
doi:10.1016/j.cplett.2005.11.034 fatcat:2veips334ve6fhgtj3t42updda