ABINITIO STUDY OF THE ELECTRIC-FIELD GRADIENTS IN SCL2

The electric field gradients (EFG) in SCl2 have been computed with bot h self-consistent-field (SCF) and configuration-interaction (CI) metho ds. The predicted EFG, along with the nuclear quadrupole moment Q(N) o f Cl-35 and Cl-37 from other sources, allows us to compare theoretical quadrupole coupling constants with new experimental results. The best values obtained agree with the experiment within 3%. It has been foun d that the principal axis of the coupling tensor does not coincide wit h the S-Cl internuclear axis, and the tilt angle has been predicted cl ose to that from experiment.