Ab initio surface hopping simulation on dissociative recombination of H3O+

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概要

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• The dissociative recombination of H3O+ has been studied by the ab initio direct trajectory simulationsat the state-averaged complete active space self-consistent field level to investigate tendency in thebranching ratios of the dissociative products. Five electronic states of H3O including two Rydbergstates have been taken into account in the simulations, and nonadiabatic transitions among adiabaticstates were taken into account by the Tully’s fewest switches algorithm. It is verified that the highestenergy products, OH + 2H, were generated in 87% of trajectories, while the most exothermic products,H2O + H, were generated in 10% of trajectories.

• Elsevier B.V.の論文

著者

• 武次 徹也

  北大院理

• Taketsugu Tetsuya

  Division Of Chemistry Graduate School Of Science Hokkaido University

• Taketsugu Tetsuya

  Div. Of Chemistry Graduate School Of Sci. Hokkaido Univ. Sapporo 060-0810 Jpn

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