Journal of Chemical Physics, Vol.118, No.11, 4970-4975, 2003
An ab initio study of excited states of U and UF
By using the third-order Douglas-Kroll method and spin-orbit multiconfiguration quasidegenerate perturbation theory we have been able to predict the spectrum of odd parity states of uranium atom within at worst 1000-2000 cm(-1) accuracy for the 48 states presented. For UF we have given Morse potential parameters for the lowest 18 Omega states. The ground state was found to be I-4(9/2). The importance of dynamic correlation effects including core correlation treated on the same footing with spin-orbit coupling is elucidated. (C) 2003 American Institute of Physics.