Density Functional Studies of Diatomic LaO to LuO

Relativistic Pseudopotentials and Their Applications

“…It was found that both SPP and LPP produced very similar Ln-ligand distances in good agreement with experimental evidence [125] (see Table 6 [120] and AnO (An = Ac-Lr) [106] Experimentally determined coordination numbers are given in parentheses in the last column. a Data taken from [124]; b data taken from [123]; c data taken from [125].…”

“…It is noteworthy that the HF results for the LPP and SPP treatment are very close to each other. Figure 6.4 shows the obtained M-O (M = Ln, An) bond distances for lanthanide [120] and actinide [106] monoxides at the SPP DFT/B3LYP level. It was found that due to the different singly occupied orbitals for Eu and Am, i.e., seven Eu 4f orbitals [121] and six Am 5f orbitals as well as the Am 7s orbital [122], the Eu-O bond is significantly longer than the Am-O bond.…”

Photoionization efficiency spectroscopy and density functional theory investigations of RhHo2On (n=–2) clusters

“…Of the other parameters, the calculated D o and IE values are also in reasonable agreement with the known parameters. In the case of HoO, the IE calculated using the SDD † / SDD basis set compares better with experimental values than that calculated by Wu et al 24 Thus, the SDD † / SDD basis set is justified for use with RhHo 2 O n ͑n =0-2͒ clusters.…”

The electronic configurations of LnX (Ln=La–Eu, X=O, S, Se, Te): A FON–DFT investigation

“…The LnO and LnS molecules have been studied at ligand field theory (LFT) [1][2][3][4][5], intermediate neglect of differential overlaps (INDO) [6], density functional theory (DFT) [7][8][9][10][11][12][13][14][15][16][17][18] and configuration interaction/coupled cluster with singles and doubles (CISD/CCSD) [19][20][21] levels with pseudopotential or frozen core approximations, while the theoretical literatures on LnSe and LnTe are few [15]. Wang and Schwarz in 1995 [8] studied the properties of LnO (Ln = La, Eu, Gd, Yb) and found a 4f 13 r 1 /4f 14 r 0 mixed ground state for YbO, which is stabler than either 4f 13 r 1 or 4f 14 r 0 .…”