Collins, Michael A.; Godsi, Oded; Liu, Shu; Zhang, Dong H.
A diabatic potential energy matrix for three electronic states of OH₃ has been constructed by interpolation of multi-reference configuration interaction electronic structure data. The reactive, exchange and non-reactive quenching dynamics are investigated using surface hopping classical trajectories. Classical trajectory simulations show good agreement with cross molecular beam data for the OH(²Σ) + D₂ → HOD + D reaction.
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