title: An ab initio quasi-diabatic potential energy matrix for OH(2Σ) + H2.
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.
authors.affiliation: Research School of Chemistry, Australian National University, Canberra, ACT 0200, Australia. michael.collins@anu.edu.au
authors.forename: Michael A
authors.initials: MA
authors.lastname: Collins
authors.forename: Oded
authors.initials: O
authors.lastname: Godsi
authors.forename: Shu
authors.initials: S
authors.lastname: Liu
authors.forename: Dong H
authors.initials: DH
authors.lastname: Zhang