title: On the ionization energy of HfO.
abstract: Using a newly developed relativistic pseudopotential and a series of correlation consistent basis sets for Hf, the ionization energy of HfO and the spectroscopic properties of the HfO(+) cation have been determined in coupled cluster calculations. After accounting for basis set incompleteness, outer-core correlation, the pseudopotential approximation, and higher order electron correlation effects, excellent agreement with recent experimental measurements is obtained.
authors.affiliation: Institut für Theoretische Chemie, Universität Stuttgart 70550 Stuttgart, Germany.
authors.forename: Hermann
authors.initials: H
authors.lastname: Stoll
authors.forename: Kirk A
authors.initials: KA
authors.lastname: Peterson
authors.forename: Jeremy M
authors.initials: JM
authors.lastname: Merritt
authors.forename: Michael C
authors.initials: MC
authors.lastname: Heaven