Competitive reaction pathways in vibrationally induced photodissociation of H2SO4.

Abstract

Vibrationally induced photodissociation of sulfuric acid into H2O + SO3 is investigated based on reactive molecular dynamics (MD) simulations. Multisurface adiabatic reactive MD simulations allow us to follow both, H-transfer and water elimination after excitation of the ν9 OH-stretching mode. Analysis of several thousand trajectories finds that the H2O and… (More)
DOI: 10.1039/c4cp01832j

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