Energetics and reactivity of small beryllium deuterides

Enthalpies and free energies of reaction for small neutral and charged beryllium deuterides BeD, BeD₂, and BeD₃ that have been calculated are reported for a temperature range of 0 K to 1000 K. We discuss probable dissociation channels and possible ways of producing BeD by localizing the relevant transition states and by calculating corresponding rate constants. BeD and BeD⁺ are found to be the most stable ones among the considered compounds. BeD₂ and [Formula: see text] are more likely to decompose into Be^0,+ + D₂ than into BeD^0,+ + D. The metastable BeD₃ and [Formula: see text] predominantly decompose into BeD^0,+ + D₂. In light of our results on the reaction energetics, we can interpret the pathways for production of BeD via BeD₂ and BeD₃ intermediates observed in molecular dynamics simulations.