Elsevier

Chemical Physics Letters

Volume 177, Issue 1, 8 February 1991, Pages 91-97
Chemical Physics Letters

Large MCHF calculations on the hyperfine structure of Be(3PO): the nuclear quadrupole moment of 9Be

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Abstract

The hyperfine parameters for Be (2s2p; 3PO are studied using numerical multiconfiguration Hartree-Fock (MCHF) calculations. A newly developed finite-element MCHF program allowing very large configuration-interaction expansions is used. The magnetic hyperfine parameters obtained are 9.2553 (18), 0.30283 (50) −0.06569 (10) au for the Fermi contact term, the orbital term, and the spin-dipolar term, respectively. The nuclear quadrupole moment determined by comparing the calculated electric field gradient with the experimental nuclear quadrupole coupling constant is Q(9Be) = 0.05288 (38) b.

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