Electronic spectroscopy of UO2(2+), NUO(+) and NUN: an evaluation of time-dependent density functional theory for actinides.

Paweł Tecmer (1) , Andre Severo Pereira Gomes (2) , Ulf Ekström (1) , Lucas Visscher (1)

1 Amsterdam Center for Multiscale Modeling
2 PhLAM - Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523

The performance of the time-dependent density functional theory (TDDFT) approach has been evaluated for the electronic spectrum of the UO(2)(2+), NUO(+) and NUN molecules. Different exchange-correlation functionals (LDA, PBE, BLYP, B3LYP, PBE0, M06, M06-L, M06-2X, CAM-B3LYP) and the SAOP model potential have been investigated, as has the relative importance of the adiabatic local density approximation (ALDA) to the exchange-correlation kernel. The vertical excitation energies have been compared with reference data obtained using accurate wave-function theory (WFT) methods.

Domaines: Chimie théorique et/ou physique

Paweł Tecmer, Andre Severo Pereira Gomes, Ulf Ekström, Lucas Visscher. Electronic spectroscopy of UO2(2+), NUO(+) and NUN: an evaluation of time-dependent density functional theory for actinides.. Physical Chemistry Chemical Physics, 2011, 13 (13), pp.6249-59. ⟨10.1039/c0cp02534h⟩. ⟨hal-00787143⟩