On the role of conical intersections and their local topography in the photodissociation of the 1-hydroxyethyl radical (cas 16331-64-9)

Add time:08/02/2019    Source:sciencedirect.com

The role of conical intersections in the photodissociation of the 1-hydroxyethyl radical is investigated. Two local minima on the 12A–22A seam of the conical intersection, which correspond to significant stretching of either the O–H or the nonmethyl C–H bond are located, as is an energy minimized intersection on the 22A–32A seam. The local topography for these conical intersections is determined from the average energy gradient, energy difference gradient and interstate coupling gradient and used to discuss the mechanism of photodissociation. The results are compared with a theoretical study of the hydroxymethyl radical, and are used to explain recent REMPI and photofragment yield spectra. The absence of a REMPI spectrum for the 22A state, nominally the 3s Rydberg state, is attributed to a 12A–22A conical intersection. Time-of-flight spectra in the region of the 22A state are discussed, as are spectra in the region of the 32A, a 3p Rydberg, state.

► Low-lying conical intersection in 1-hydroxyethyl located. ► Conical intersection leads to breaking O–H bond. ► Conical intersection in 1-hydroxyethyl shown to dissociate 3s Rydberg state.

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