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On the ionization energy of HfO.
- Source :
-
The journal of physical chemistry. A [J Phys Chem A] 2009 Nov 12; Vol. 113 (45), pp. 12353-5. - Publication Year :
- 2009
-
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.
Details
- Language :
- English
- ISSN :
- 1520-5215
- Volume :
- 113
- Issue :
- 45
- Database :
- MEDLINE
- Journal :
- The journal of physical chemistry. A
- Publication Type :
- Academic Journal
- Accession number :
- 19888771
- Full Text :
- https://doi.org/10.1021/jp904936x