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Published on: July 27, 2018
On the ionization energy of HfO
Hermann Stoll1, Kirk A Peterson, Jeremy M Merritt
1Institut für Theoretische Chemie, Universität Stuttgart 70550 Stuttgart, Germany.
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.
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