Ab initio potential energy curves and transition dipole moments for the low-lying electronic states of GeH+

The germanium hydrides containing GeHn and GeHn+ are important source materials for thegrowth of semiconductor films using chemical vapor deposition method. The GeH+ cationhave been the topic of many theoretical and experimental investigations that focused on itsspectroscopic properties. The a3Π-X1Σ+ and A1Π-X1Σ+ band systems of GeH+ have beenrecorded in emission [1-3]. Since GeH+ contains the heavy atom Ge, the effect of spin–orbitcoupling (SOC), which may play a significant role in the spectroscopic and dynamiccharacterizes of electronic states, should be considered. In a very recent theoretical study [4],multi-reference configuration interaction was used for 8 Λ-S states and 23 Ω states of GeH+:Ge+(2Po) + H(2S) → 1,3Σ+, 1,3Π that made the ground state asymptote and Ge+(4P) + H(2S) →3,5Σ−, 3,5Π, which lies at 51600 cm-1 above the ground state asymptote. However, the twoasymptote Ge(3P)+H+(1S) → 3Σ−, 3Π and Ge(1D) + H+(1S) → 1Σ+, 1Π, 1Δ lie at about 46000and 53090 cm–1 above the ground state asymptote, respectively; the electronic states of thesecond asymptote were ignored in Ref. [4].In this work we considered 13 Λ-S states and 50 Ω states of GeH+ and plotted potentialenergy curves, dipole moments and transition dipole moments between different electronicstates with spin-orbit coupling.