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 Be0,+ + D2 than into BeD0,+ + D. The metastable BeD3 and [Formula: see text] predominantly decompose into BeD0,+ + 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.