An ab initio quasi-diabatic potential energy matrix for OH((2)Sigma) + H-2

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((2)Sigma) + D-2 -> HOD + D reaction. (C) 2011 American Institute of Physics. [doi:10.1063/1.3664759