Group 13 and 17 monofluorides

From the data in Table 8, spin-orbit effects on bond lengths, harmonic vibrational frequencies and dissociation energies for (113)F were obtained, and listed in Table 15. The spin-orbit effects fi-om the one- and two-component REP results deviate somewhat from those from DK and DC based all-electron results. The spin-orbit effects evaluated by Seth et al. [78] from ARPP-SOCI calculations are also in overall better agreement with those from RECP than those from DK/DC results. The origin of the deviation is not clear, but spin-orbit effects are qualitatively similar enough to make the discussion of spin-orbit effects based on the RECP results valid. The variations in spin-orbit effects for R and (Og, obtained at various levels of theory by Seth et al, are uniformly smaller in comparison with other results both for (113)F and (113)H, which is probably due to 

Spin-orbit effects on bond lengths, harmonic vibrational frequencies and dissociation energies for (113)F. 

Due to spin-orbit interactions, Rg increases and (Og decreases for the group 17 fluorides, and the changes are more substantial for the heavier halogens, as expected. Spin-orbit effects on the molecular properties of IF are in good agreement with Cabrol et al. s CIPSI/CIPSO(MRCI) result [122]. The A o g values of 0.01 and 0.06 A for IF and AtF, respectively, are larger than those of the hydrides, whereas the A Rg of (117)F are smaller than that of (117)H. The Ag Dg of IF is very similar to that of HI. The A oDg of AtF is -0.18 eV, and about 25 % of the -0.67 eV value of HAt. The electronegative F atom can easily polarize the expanded and destabilized spinor. Since this polarization increases 

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