An ab initio quasi-diabatic potential energy matrix for OH(²Σ) + H₂
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Collins, Michael A.; Godsi, Oded; Liu, Shu; Zhang, Dong H.
Description
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.
Collections | ANU Research Publications |
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Date published: | 2011-12-19 |
Type: | Journal article |
URI: | http://hdl.handle.net/1885/16922 |
Source: | The Journal of Chemical Physics |
DOI: | 10.1063/1.3664759 |
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