Energetic Degeneracy and Electronic Structures of Germanium Trimers Doped with Titanium

2020-06-11T12:42:51Z (GMT) 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).