Electron-spin magnetic moments of the 2Σ+ ions Li2+, Li2−, and Be2+: An ab initio ROHF study

✍ Scribed by Gerald H. Lushington; Pablo J. Bruna; Friedrich Grein

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 250 KB
• Volume: 63
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)63:2<511::aid-qua20>3.0.co;2-9

✦ Synopsis

For the 2 ⌺ q ground states of the ions Li q , Li y , and Be q , the dependence 2 2 2 Ž . of the magnetic moment parametrized by g-shifts on the bond length R was studied at Ž the ROHF level. The ⌬ g-values were calculated via a perturbative approach complete to . second order in Breit᎐Pauli interactions using quadruple-zeta AO basis sets augmented by semidiffuse and polarization functions. All ⌬ g-values in these systems are negative. The parallel component ⌬ g generally changes little with R, remaining close to the 5 g-shift of the corresponding 2 S atomic dissociation product. For Li q and Be q , the 2 2 perpendicular component ⌬ g is more sensitive to geometry than is ⌬ g , mainly

because of the second-order magnetic coupling with excited 2 ⌸ states. For Li y , ⌬ g and 2 H

⌬ g are similar due to the large size of the 2 SOMO, resulting in g-values close to that 5 u of a free electron.