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.