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Electron‐spin magnetic moments of the 2 Σ + ions Li 2 + , Li 2 − , and Be 2 + : An ab initio ROHF study
Author(s) -
Lushington Gerald H.,
Bruna Pablo J.,
Grein Friedrich
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)63:2<511::aid-qua20>3.0.co;2-9
Subject(s) - excited state , ab initio , chemistry , atomic physics , pauli exclusion principle , ion , magnetic moment , ab initio quantum chemistry methods , electron , physics , molecule , quantum mechanics , organic chemistry
For the 2 Σ + ground states of the ions Li 2 + , Li 2 − , and Be 2 + , 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 2 S atomic dissociation product. For Li 2 + and Be 2 + , the perpendicular component Δ g ⟂ is more sensitive to geometry than is Δ g ∥ , mainly because of the second‐order magnetic coupling with excited 2 Π states. For Li 2 − , Δ g ⟂ and Δ g ∥ are similar due to the large size of the 2σ u , 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