An attempt on the calculation of relativistic potential energy curves

Total energy SCF calculations were performed for noble gas difluorides in a relativistic procedure and compared with analogous non-relativistic calculations. The discrete variational method with numerical basis functions was used. Rather smooth potential energy curves could be obtained. The theoretical Kr-F and Xe-F bond distances were calculated to be 3.5 a.u. and 3.6. a.u. which should be compared with the experimental values of 3.54 a.u. and 3.7 a.u. Although the dissociation energies are off by a factor of about five it was found that ArF2 may be a stable molecule. Theoretical ionization energies for the outer levels reproduce the experimental values for KrF2 and XeF2 to within 2 eV. (orig.)