Accurate ionization potentials for UO and UO2: a rigorous test of relativistic quantum chemistry calculations.
Accurate ionization potential (IP) measurements provide essential thermodynamic information and benchmark data that can be used to evaluate the validity of electronic structure models. Calculations of the first IP of UO2 using relativistic methods consistently predict values that are approximately 0.7 eV higher than the accepted experimental value. The present measurements validate the theoretical calculations and show that the previous determinations corresponded to the ionization of thermally excited molecules. Similarly, new measurements of the IP for UO show that the currently accepted value is too low by 0.4 eV.
Han
Jiande
J
Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA.
Kaledin
Leonid A
LA
Goncharov
Vasiliy
V
Komissarov
Anatoly V
AV
Heaven
Michael C
MC