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Determining nuclear quadrupole moments of Bi and Sb from molecular data.

Jean-Pierre DognonPekka Pyykkö
Published in: Physical chemistry chemical physics : PCCP (2023)
An independent value of -422(3) millibarn (mb) is obtained for the nuclear quadrupole moment Q ( 209 Bi) using experimental coupling constants for diatomic BiN, BiP, BiF, BiCl, and BiI, combined with full-Dirac CCSD-T calculations of the electric field gradient q . This value lies close to two other recently published molecular results, and a full-triplet CCSDT atomic result. Based on the same approach, we obtained Q ( 121 Sb) = -541.7(0.8) mb and Q ( 123 Sb) = -690.6( 1.0) mb, in agreement with one recently published molecular result.
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