Abstract
We present a detailed study of the potential energy surfaces (PES) of the semi-heavy water dication HOD2+ correlating asymptotically with O(3P) and O(1D). Using multi reference configuration interaction method, we generated a large set of data, which was used to fit the ground state and the first 7 excited PES for bending angles θ ≥ 80o and OH distances ROH ≥ 1.0 a0. The fit is used to investigate the dissociation dynamics along each PES for several initial geometries. We compute the kinetic energy release (KER) distribution and branching ratios of all 3 fragmentation channels and compare them to experimental data, if available. Results show that 2-body dissociation prevails for PES's correlated asymptotically with a deep OH+ potential depth, while the preference for OH rather than OD bond breakage strongly depend on the stiffness of the PES.
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