Quantum and quasiclassical state-selected O(1D)Â +Â HF reaction dynamics and kinetics on a new MRCI ground singlet potential energy surface

A new MRCI ground singlet 1A′ PES for the O(1D) + HF → F(2P) + OH reaction has been obtained. The PES features along its MEP a very deep insertion well as seen in the figure (see the pink fitted curve and the actual MRCI points together with MEPS for other singlet and triplet PES of the system). QCT and wavepacket dynamics and kinetics calculations performed on the PES are evidences of the definite role of the well on the reaction properties.