Hyperfine Interaction and Chemical Bonding in the BeH Molecule

Abstract

ESR spectra of the BeH and BeD molecules in their ground 2Σ+ states were measured while isolated in solid argon matrices at 4°K. g tensors and hyperfine structure (hfs) constants for interaction with 9Be, H, and D were determined. |Ψ (0)|2 values at Be and H nuclei were found to be 0.317(2) and 0.0434(2) a.u., respectively, as compared to 0.3223 and 0.0367 a.u. recently calculated by Bender and Davidson using a 1039 CI wavefunction. The HF SCF function of Cade and Huo gave poorer agreement with the measured |Ψ (0)|N2 values but gave satisfactory agreement with experimental values of 〈(3 cos2θN−1)/rN3〉. Approximate spin distributions and bonding among the alkaline-earth hydride molecules are briefly discussed.