Characterization of the Ground States of BeC and BeC via Photoelectron Velocity Map Imaging Spectroscopy.

Due to their potentially unique properties, beryllium carbide materials have been the subject of many theoretical studies. However, experimental validation has been lacking due to the difficulties of working with Be. Neutral beryllium dicarbide has been predicted to have a T-shaped equilibrium structure (), while previous quantum chemistry calculations for the structure of the anion had not yielded consistent results. In this study, we report photoelectron velocity map imaging spectra for the BeC X A → BeC X A transition. These data provide vibrational frequencies and the electron affinity of BeC. electronic structure calculations, validated against the experimental data, show that both the anion and the neutral form have equilibrium geometries with polar covalent bonding between Be and the C subunit. Computed vibrational frequencies and the electron affinity, obtained at the CCSD(T) level of theory, were found to be in good agreement with the measurements.