The scalar relativistic contribution to gallium halide bond energies

The one-electron Douglas-Kroll (DK) and perturbation theory (+ R) approache s are used to compute the scalar relativistic contribution to the atomizati on energies of GaFn. These results are compared with previous GaCln results . While the +R and DK results agree well for the GaCln, atomization energie s, they differ for GaFn. The present work suggests that the DK approach is more accurate than the +R approach. In addition, the DK approach is less se nsitive to the choice of basis set. The computed atomization energies of Ga F2 and GaF3 are smaller than the atomization energies from the somewhat unc ertain experiments. It is suggested that additional calibration calculation s for the scalar relativistic effects in GaF2 and GaF3 would be valuable.