Author： Fowler P.W. Steiner E.
Publisher： Taylor & Francis Ltd
ISSN： 1362-3028
Source： Molecular Physics, Vol.74, Iss.6, 1991-12, pp. : 1147-1158
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Abstract
Coupled Hartree-Fock calculations predict CH + , like its isoelectronic analogue BH, to be paramagnetic. The calculated magnetizability has components χ ∥ (CH + ) = - 1·44 and χ ⊥ (CH + ) = + 10·54 a.u. with a mean value χ(CH + ) = + 6·55 a.u. (5·17 × 10 -28 J T -2 ). Predicted nuclear shieldings are &sgr;(C) = - 1250 ppm and &sgr;(H) = + 34·1 ppm. The isolated BeH - anion is predicted to lie on the diamagnetic/paramagnetic borderline, but when placed in a crystal lattice is likely to be weakly diamagnetic.
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