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TiGe3.pdf (9.47 MB)

Energetic Degeneracy and Electronic Structures of Germanium Trimers Doped with Titanium

submitted on 10.06.2020, 04:56 and posted on 11.06.2020, 12:42 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).


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


Email Address of Submitting Author


University of Dalat



ORCID For Submitting Author


Declaration of Conflict of Interest

The authors declare no competing financial interest

Version Notes

The first version (1.0)