ISSN:
0020-7608
Keywords:
magnetic properties
;
electronic g-tensors
;
diatomic radicals
;
ab initio calculations
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
For the 2Σ+ ground states of the ions Li2+, Li2-, and Be2+, the dependence of the magnetic moment (parametrized by g-shifts) on the bond length R was studied at the ROHF level. The Δ 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 Δ g-values in these systems are negative. The parallel component Δ g∥ generally changes little with R, remaining close to the g-shift of the corresponding 2S atomic dissociation product. For Li2+ and Be2+, the perpendicular component Δ g ⊥ is more sensitive to geometry than is Δ g∥, mainly because of the second-order magnetic coupling with excited 2Π states. For Li2-, Δ g ⊥ and Δ g∥ are similar due to the large size of the 2σu, SOMO, resulting in g-values close to that of a free electron. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 511-521, 1997
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
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