The nuclear quadrupole moment of⁶⁹Ga and¹¹⁵In

Abstract

Electric field gradients at the nuclei of gallim and indium are determined by finite field calculations of the atomic energies as functions of the nuclear quadrupole moments. The four-component Dirac–Coulomb–Gaunt Hamiltonian serves as framework, and all electrons are correlated by Fock-space coupled cluster with single and double excitations or by single reference coupled cluster with approximate triples. Large, converged basis sets (e.g., 28s24p20d13f5g4h for In) and virtual spaces are used. Together with experimental nuclear quadrupole coupling constants, known with high precision, the calculated electric field gradients yield the nuclear quadrupole moments. For 69Ga, we get Q = 174(3) mb, in agreement with the earlier 171(2) mb obtained from molecular calculations. The 115In moment is Q = 772(5) mb, considerably lower than the previously accepted 810 mb, and in good agreement with the recent molecular value of 770(8) mb.

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“…Table IV lists the present calculated B/Q, as well as the Q derived by combining the experimental B Expt. values, and some other results [20,[31][32][33][34][35][36].…”

“…In 2002, the Q value was determined as 0.770 (8) b by combining the experimental nuclear quadrupole coupling constants and electric field gradients calculated at the four-component CCSD(T) level of theory for four indium halides [33], (6) and it was also considered as a new recommended value of 115 In in the "year-2008" set of nuclear quadrupole moments updated in 2008 [37]. In 2009, the B/Q value of 583.5 MHz/b [31] calculated by the relativistic Fockspace CCSD method, together with experimental B Expt. of 5p 3/2 state [15], yielded a Q value of 0.772 (5) b.…”