All-electron hybrid density functional calculations on UFn and UCln (n = 1-6)

Juan E. Peralta, Enrique R. Batista, Gustavo E. Scuseria, Richard L. Martin

Research output: Contribution to journalArticlepeer-review

35 Scopus citations


We calculate the bond dissociation energies of the series UFn and UCln (n = 1-6) using the all-electron third-order Douglas-Kroll-Hess approximation in combination with hybrid density functionals. The spin-orbit (SO) operator is included self-consistently using the nuclearonly SO and the screened-nuclear SO approximations. Results are in very good agreement with experimental values, with the exception of the smallest molecules of each series, UF and UCl. By shifting the one-electron orbital energies of UF6 and UCl6 to match the HOMO level with the ASCF calculated value of the first ionization energy, we are able to reproduce the main features of the photoelectron spectrum of these two molecules.

Original languageEnglish
Pages (from-to)612-616
Number of pages5
JournalJournal of Chemical Theory and Computation
Issue number4
StatePublished - 2005


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