Abstract
Electron-spin magnetic moments, in the form ofg-shifts, have been computed at the ROHF level for theX 2∑+ states of LiH+, BeH2+, LiH−, BeH and BH+. A perturbative approach, complete to second-order in appropriate Breit-Pauli operators, has been used. Retention of two-centre integrals has proven vital. First-order terms are important, especially in describing the negativeg ∥ shifts observed experimentally in2∑+ molecules. The relativistic mass correction dominates in first-order, except for LiH− where the two-electron spin-Zeeman gauge correction supersedes. Second-order terms contribute negatively, and only to the Δg ⊥ component. Along the isoelectronic series LiH− → BeH → BH+, the magnitude of Δg ⊥ increases due to the dependence of spin-orbit coupling on nuclear charge. The relation ofg-shifts to electronic structure and bonding is explored.
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Lushington, G.H., Bruna, P.J., Grein, F.: Mol. Phys. (submitted)
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Lushington, G.H., Bruna, P.J. & Grein, F. Ab initio calculations of electron-spin magnetic moments for Li, Be and B hydrides inX 2∑+ states. Z Phys D - Atoms, Molecules and Clusters 36, 301–309 (1996). https://doi.org/10.1007/BF01426416
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DOI: https://doi.org/10.1007/BF01426416