Journal article
On the ionization energy of HfO
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, Vol.113(45), pp.12353-12355
11/12/2009
Handle:
https://hdl.handle.net/2376/102817
PMID: 19888771
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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Details
- Title
- On the ionization energy of HfO
- Creators
- Hermann Stoll - Institut für Theoretische Chemie, Universität Stuttgart 70550 Stuttgart, GermanyKirk A PetersonJeremy M MerrittMichael C Heaven
- Publication Details
- The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, Vol.113(45), pp.12353-12355
- Academic Unit
- Chemistry, Department of
- Publisher
- United States
- Identifiers
- 99900546529101842
- Language
- English
- Resource Type
- Journal article