Valence and Rydberg excited state bond dissociation curves of CO2 from orbital-optimized density functional calculations

Darío Barreiro-Lage, Gianluca Levi, Hannes Jonssón +1

Calculations of the lowest valence π* as well as the 3s and higher energy 3pσ Rydberg excited states of the CO2 molecule are carried out using density functionals with variational…