Practical Treatment of Singlet Oxygen with Density-Functional Theory and the Multiplet-Sum Method

Abraham Ponra, Anne Justine Etindele, Ousmanou Motapon +1

Singlet oxygen (O2) comes in two flavors -- namely the dominant lower-energy a 1 Delta g state and the higher-energy shorter-lived b 1 Sigma + g state -- and plays a key role in ma…