Energetics and reactivity of small beryllium deuterides

Enthalpies and free energies of reaction for small neutral and charged beryllium deuterides BeD, BeD(2), and BeD(3) 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. BeD(2) and [Formula: see text] are more likely to decompose into Be(0,+) + D(2) than into BeD(0,+) + D. The metastable BeD(3) and [Formula: see text] predominantly decompose into BeD(0,+) + D(2). In light of our results on the reaction energetics, we can interpret the pathways for production of BeD via BeD(2) and BeD(3) intermediates observed in molecular dynamics simulations.