Abstract
Electron-spin magnetic moments, in the form ofg-shifts, have been computed at the ROHF level for theX2∑+ 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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: Zeitschrift f�r Physik D Atoms, Molecules and Clusters
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
