Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5373458 | Chemical Physics | 2015 | 5 Pages |
Abstract
â¢Theoretical investigation of the novel gas-phase molecular species GeO2+.â¢Spectroscopic parameters of this dication in its electronic ground and exited states.â¢Theoretical double ionization spectrum of GeO.
Using multi reference configuration interaction methodology in connection with a large basis set, we show that GeO2+ is a metastable species either in the ground or in the electronically excited states. This confirms the observation of this dication in gas phase by mass spectrometry. In addition, we derived a set of accurate spectroscopic terms for GeO2+ bound states. At the MRCI/aug-cc-pV5Z level of theory, the adiabatic double ionization energy of GeO is computed to be â¼28.93Â eV.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
M. Mogren Al Mogren, D. Ben Abdallah, M. Hochlaf,