Charge-Transfer Excitations in Uranyl Tetrachloride ([UO2Cl4]2-): How Reliable are Electronic Spectra from Relativistic Time-Dependent Density Functional Theory?

Paweł Tecmer (1) , Radovan Bast (2, 3) , Kenneth Ruud (3) , Lucas Visscher (1)

1 Amsterdam Center for Multiscale Modeling
2 GMO - Groupe THEO (LCPQ)
3 Centre for Theoretical and Computational Chemistry

Domains: Chemical Sciences

Paweł Tecmer, Radovan Bast, Kenneth Ruud, Lucas Visscher. Charge-Transfer Excitations in Uranyl Tetrachloride ([UO2Cl4]2-): How Reliable are Electronic Spectra from Relativistic Time-Dependent Density Functional Theory?. Journal of Physical Chemistry A, 2012, 116 (27), pp.7397-7404. ⟨10.1021/jp3011266⟩. ⟨hal-00996884⟩