The Journal of Chemical Physics, 14 August 2006J. Chem. Phys. 125, 064301
Roberto L. A. Haiduke and Albérico B. F. da Silva
Relativistic Dirac-Coulomb (DC) Hartree-Fock calculations are employed to obtain the analytic electric field gradient (EFG) on the antimony nucleus in the SbN, SbP, SbF, and SbCl molecules. The electronic correlation contribution to the EFGs is included with the DC-CCSD(T) and DC-CCSD-T approaches, also in the four-component framework, using a finite-difference method. The total EFG results, along with the experimental nuclear quadrupole coupling constants from microwave spectroscopy, allow to derive the nuclear quadrupole moments of 121Sb and 123Sb, respectively, as –543(11) and –692(14) mb.