Hexafluorides relativistic effects

Table 3. M.O. energies (all in eV) calculated for the uranium hexafluoride molecule. When effects of spin-orbit coupling are neglected, the symmetry types tlu,. .. of the point-group Oh are indicated. The quantum numbers y6, y7 and y8 refers to the corresponding double-group (used for describing relativistic effects) in which case the parity can be seen from the main component of the one-electron function given at first in parenthesis...

The Atomic-number dependence of the relativistic effects on chemical bonding has been studied using the difference (APb) in the bond overlap populations between the relativistic and nonrelativistic DV-Xa calculations for various XH diatomic hydrides (X=Cu, Ag, and Au) and XFe hexafluorides (X=S, Se, Mo, Ru, Rh, Te, W, Re, Os, Ir, Pt, U, Np, and Pu). The atomic-number dependence of APb suggests that the absolute values of APb roughly increase with order (aZ)2 for Z up to about 80, and the higher order term (aZ) should be... 

FIG.l. The atomic-number dependence of the relativistic effects on chemical bonding for the hexafluoride molecules. 

Examining the atomic-numher dependence of the relativistic effects on the bond overlap population for the hexafluoride and diatomic molecules, it was... 

The group-9 and 10 elements Mt and Ds, respectively, have received little attention so far. The position of these elements in the Periodic Table suggests that they should be noble metals. Volatile hexafluorides and octafluorides might be produced and used for chemical separation experiments. The DS DV calculations for DsFfi indicate that DsFe should be very similar to PtFe, with very close values of IPs [192]. Relativistic effects were shown to be as large as ligand-field splitting. 

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