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An ab initio quasi-diabatic potential energy matrix for OH(²Σ) + H₂

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.

CollectionsANU Research Publications
Date published: 2011-12-19
Type: Journal article
Source: The Journal of Chemical Physics
DOI: 10.1063/1.3664759


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