The nuclear quadrupole moment of Sc-45

The electric field gradients at Sc have been computed in ScF, ScCl, and ScB r. The electron correlation contribution has been accounted for at the leve l of the CCSD(T) approximation, Also the relativistic contribution was eval uated, The calculated electric field gradients and the experimental data fo r quadrupole coupling constant in the studied molecules are used to determi ne the 'molecular' value of the nuclear quadrupole moment of the Sc-45 nucl eus, 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.