Standard enthalpies of formation of uranium compounds VIII. UCl3, UCl5, and UCl6

Density functional investigations of the properties and thermochemistry of UFn and UCln (n=1,…,6)

“…While uranium hexafluoride UF 6 is one of the most extensively studied actinide molecules, 1 both experimentally and theoretically, very few computational studies have been reported on the rest of the fluoride series UF n or on the uranium chlorides UCl n .…”

“…From the experimental side full thermodynamics data is available for both series, 2,3 except for UCl 6 . Experimental thermochemical information on both series is also available.…”

“…Experimental thermochemical information on both series is also available. 4 -7 The structure of a few of these molecules has been studied experimentally via electron diffraction [8][9][10] (UF 6 ,UCl 4 ), x-ray diffraction 11,12 (UCl 6 ), and estimated from spectroscopic data 3 (UCl 3 ). Some other structural properties have been estimated from spectroscopic data 3 such as the product of the three principal moments of inertia and vibrational frequencies of the UCl n molecules for n ϭ1,..., 5.…”

“…For the UF n series, only studies on UF 6 , UF 4 , and UF 3 have been carried out. The UF 6 molecule, even though it is the largest and has the most electrons, is the easiest one to study with ab initio calculations because of its closed shell nature.…”

“…For the UF n series, only studies on UF 6 , UF 4 , and UF 3 have been carried out. The UF 6 molecule, even though it is the largest and has the most electrons, is the easiest one to study with ab initio calculations because of its closed shell nature. This molecule has been studied by many authors with a variety of computational techniques 1,[13][14][15][16][17][18] so that it has become a testing benchmark for computational methods aimed at actinide molecules.…”