The quadrupole moment of the Sb nucleus from molecular microwave data and calculated relativistic electric-field gradients.
The recently determined accurate values of the nuclear quadrupole coupling constant of the Sb nucleus in SbN, SbP, SbF, and SbCl and the calculated electric-field gradients at Sb in these molecules are used to obtain the nuclear quadrupole moment of 121Sb and 123Sb. The calculation of the electric-field gradient has been carried out by using the infinite-order two-component relativistic method in the scalar approximation. The accompanying change of picture of the electric-field gradient operator has been accounted for by employing the shifted nucleus model of nuclear quadrupoles. The electron correlation effects are calculated at the level of the coupled cluster approximation. The present calculations give the "molecular" value of the nuclear quadrupole moment of 121Sb equal to -556+/-24 mb which is considerably different from the old "recommended" value of -360+/-40 mb and also differs from the recent "solid-state" result (-669+/-15 mb). The validation of the present data is comprehensively discussed.
Demovic
Lukás
L
Department of Physical and Theoretical Chemistry, Faculty of Natural Sciences, Comenius University, Mlynska dolina, SK-842 15 Bratislava, Slovakia. ldemovic@st.fns.uniba.sk
Kellö
Vladimir
V
Sadlej
Andrzej J
AJ
Cooke
Stephen A
SA