Hyperfine Interaction and Chemical Bonding in the BeH Molecule
ACS Citation
Knight, L. B. Hyperfine Interaction and Chemical Bonding in the BeH Molecule. J. Chem. Phys. 1972, 56, 1152-1152.
Version of Record
Abstract
ESRspectra of the BeH and BeD molecules in their ground 2Σ+ states were measured while isolated in solid argon matrices at 4°K. gtensors 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)| N 2 values but gave satisfactory agreement with experimental values of 〈(3 cos 2 θ N −1)/r N 3 〉. Approximate spin distributions and bonding among the alkaline-earth hydride molecules are briefly discussed.
Source Name
Journal of Chemical Physics
Publication Date
1-1-1972
Volume
56
Issue
3
Page(s)
2941-2952
Document Type
Citation
Citation Type
Article