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Energetic Degeneracy and Electronic Structures of Germanium Trimers Doped with Titanium

preprint
submitted on 10.06.2020 and posted on 11.06.2020 by Le Nhan Pham, Salvy P. Russo
Several quantum chemical methods including CASSCF/CASPT2, CCSD(T)-F12, and DFT were used to study electronic structures and excited states of germanium trimers singly doped with titanium. All necessary parameters and calculations process are reported in the text. The conclusion on electronic transitions causing anion photoelectron bands was made by analysis of electronic structures and comparison with experimental data (reported by an experimental group).

Funding

The Australian Research Council (ARC) under the Centre of Excellence scheme (project number CE170100026)

The National Computational Infrastructure National Facility (NCI\_NF) and the Pawsey Supercomputer Centre

History

Email Address of Submitting Author

nhanpl@dlu.edu.vn

Institution

University of Dalat

Country

Vietnam

ORCID For Submitting Author

0000-0001-9736-0747

Declaration of Conflict of Interest

The authors declare no competing financial interest

Version Notes

The first version (1.0)

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