TY - JOUR
T1 - The nuclear electric quadrupole moment of antimony from the molecular method
AU - Haiduke, R.L.A.
AU - Silva, A.M.
AU - Visscher, L.
PY - 2006
Y1 - 2006
N2 - 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
AB - 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
UR - https://www.scopus.com/pages/publications/33747241979
UR - https://www.scopus.com/inward/citedby.url?scp=33747241979&partnerID=8YFLogxK
U2 - 10.1063/1.2234369
DO - 10.1063/1.2234369
M3 - Article
SN - 0021-9606
VL - 125
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 6
ER -