Ab initio Study of the Electric Field Gradients in SCl₂

Abstract

The electric field gradients (EFG) in SC1 2 have been computed with both self-consistent-field (SCF) and configuration-interaction (CI) methods. The predicted EFG, along with the nuclear quadrupole moment Q N of 35 C1 and 37 C1 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 found that the principal axis of the coupling tensor does not coincide with the S-Cl internuclear axis, and the tilt angle has been predicted close to that from experiment.