Characterization of the Ground States of BeC2 and BeC2- via Photoelectron Velocity Map Imaging Spectroscopy.

Abstract

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 (C2v), 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 BeC2- X 2A1 → BeC2 X 1A1 transition. These data provide vibrational frequencies and the electron affinity of BeC2. Ab initio electronic structure calculations, validated against the experimental data, show that both the anion and the neutral form have C2v equilibrium geometries with polar covalent bonding between Be and the C2 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.