The nuclear quadrupole moment of 45Sc

The electric field gradients at Sc have been computed in ScF, ScCl, and ScBr. The electron correlation contribution has been accounted for at the level of the CCSD(T) approximation, Also the relativistic contribution was evaluated, The calculated electric field gradients and the experimental data for quadrupole coupling constant in the studied molecules are used to determine the 'molecular' value of the nuclear quadrupole moment of the Sc-45 nucleus, which is found to be -220(2) mb (mb; 1 barn is 10(-28) m(2)). (C) 2000 Elsevier Science B.V. All rights reserved.