Hello RGers,

I am trying to model the reaction of triplet oxygen with organics. The reaction starts as a triplet overall, but I believe it would end as two doublets at infinite separation (HOO and an organic radical), which might further react to give a singlet. Clearly the spin is not being conserved, so I think I'm missing some important point. I have modelled this using HF, B3LYP, and MP2 to start.

My experience is predominantly in closed -shell inorganic species. Are there some key references that I should consult? My hunch is that there is some "photophysical" process like intersystem crossing that I will need to model.