Title

Hyperfine Interaction and Chemical Bonding in the BeH Molecule

Authors

Lon B. Knight

ACS Citation

Knight, L. B. Hyperfine Interaction and Chemical Bonding in the BeH Molecule. J. Chem. Phys. 1972, 56, 1152-1152.

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