Ab initio study of the structure and stability of ThF n (4−n)+ complexes (n = 1–8)

Gas-Phase Energetics of Thorium Fluorides and Their Ions

“…There have been earlier, more approximate structural calculations on ThF 4 . The most recent are by Buz’ko et al They obtained r (Th–F) = 212.9 and 212.5 pm at the MP2 and HF levels, respectively, using a 78e pseudopotential. Gagliardi et al, using a 60e pseudopotential, obtained r (Th–F) = 213.0 and 213.4 pm at the MP2 and HF levels, respectively .…”

“…Thermochemistry of these positive ions, including appearance energies, is determined as part of the present work. Negative ions, however, are not included. , …”

“…Negative ions, however, are not included. 10,11 ■ COMPUTATIONAL METHODS 12 Thorium is a heavy atom (Z = 90), so relativistic effects are expected to be important. Scalar relativistic effects, such as the contraction of s-orbitals, can be modeled efficiently using core pseudopotentials designed for this purpose.…”