Ab initio treatment of gas phase GeO2+ doubly charged ion

作者：Al Mogren M Mogren; Ben Abdallah D; Hochlaf M^*

来源：Chemical Physics, 2015, 446: 13-17.

DOI：10.1016/j.chemphys.2014.11.002

• Ab initio calculation
• Germanium oxide molecule
• Diatomic dication
• Metastability

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 similar to 28.93 eV.

• 出版日期2015-1-13