An ab initio quasi-diabatic potential energy matrix for OH(²Σ) + H₂
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|
|Source:||The Journal of Chemical Physics|
|01_Collins_An_ab_initio_quasi-diabatic_2011.pdf||2.15 MB||Adobe PDF|
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