Journal of Physical Chemistry A, Vol.113, No.45, 12353-12355, 2009
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.