Relativistic Density Functional Calculations on Small Molecules

Relativistic electronic structure studies on the heaviest elements

“…10 (the dashed lines). The results for elements 113, 114, and 115 agree very well with those obtained in 4c-BDF, as well as 2c-SO ZORA calculations [55,56,135]. All the dimers of group-13 through 17 7 p elements were shown to be weaker bound than their 6 p homologs, with the difference in D e (M 2 ) between them decreasing with a group number and a final reversal of the trend in group 18.…”

“…Quasi-relativistic methods such as the spin-orbit zeroth-order regular approximation, SO ZORA, [56] implemented in the Amsterdam DFT code (ADF) [57] and the Douglas-Kroll-Hess (DKH) method [58] implemented in …”

“…The electronic structures of 114X (X = F, Cl, Br, I, O, O 2 ) were calculated using the 2c-RECP CCSD(T), 2c-DFT SO ZORA and 4c-BDF methods [56,135]. Trends in R e and D e for the halides and oxides from Pb to element 114 were found to be similar to those for the hydrides.…”

Electronic structures and properties of MAu and MOH, where M = Tl and element 113

“…2. One can see a decrease of 0.84 eV in the binding energy from TlAu to 113Au with a respective bond lengthening of 0.048 Å, similar to that of the simple hydrides and fluorides of these elements [18][19][20][21][22][23][24][25]. The vibrational frequencies are, however, about the same in both molecules.…”

“…Quite a number of relativistic calculations were performed on 113H [18][19][20][21][22][23][24][25], 113F [18,19,25], (113)(117) [26] and 113X 3 (X = H, F, Cl, Br and I) [18][19][20]. Bonding of the 113 compounds was found to be weaker in comparison to that of the Tl homologs due to the large 7p AO SO splitting.…”