Quantum chemical study of the electronic structures of MnC2-/0 clusters and interpretation of the anion photoelectron spectra

- B3LYP, CASPT2 and RCCSD(T) geometry optimizations for MnC2-/0 carried out.
- Ground states and spectroscopic relevant excited states determined.
- CASPT2 and RCCSD(T) adiabatic and vertical detachment energies calculated.
- Assignment for anion photoelectron spectra proposed.
- Multidimensional Franck-Condon simulations given.