Abstract
The reactions of atomic oxygen ion with methane in several excited electronic states have been studied by the MCSCF approach. Relaxed guided scan was performed for the particular reaction [CH4+O → CH3+OH]+. The lowest 19 electronic states of A′ symmetry have been considered in these calculations. The study focuses on the development of a computational strategy that allows chemically reasonable and computationally feasible treatment of the CH4/O+ system. The aim is to have a robust procedure for future semi classical dynamic studies.
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