On the ionization energy of HfO.
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.
Stoll
Hermann
H
Institut für Theoretische Chemie, Universität Stuttgart 70550 Stuttgart, Germany.
Peterson
Kirk A
KA
Merritt
Jeremy M
JM
Heaven
Michael C
MC