Abstract
Theoretical calculations of spectroscopic constants and potential energy curves of 13 electronic states of GeH + are obtained. We employed complete active space MCSCF followed by CI calculations to obtain the spectroscopic constants of GeH +. The theoretical IP of the Ge atom (7.68 eV) was found to be in good agreement with an experimental value of 7.88 eV. The ground state of GeH + was found to be a 1Σ + state with r e = 1.576 A ̊ , ω e = 2024 cm −1, and D e = 2.95 eV in excellent agreement with the known experimental results. The GeH + ion was found to have a larger D e than the neutral GeH molecule ( D e = 2.81 eV). Our calculations confirm the experimentally observed a 3Π- X 1Σ + transition and predict other transitions which are yet to be observed.
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