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An ab initio quasi-diabatic potential energy matrix for OH(2Σ) + H2
Michael A Collins1, Oded Godsi, Shu Liu
1Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia. michael.collins@anu.edu.au
Abstract:
A diabatic potential energy matrix for three electronic states of OH(3) 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((2)Σ) + D(2) → HOD + D reaction.
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