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Photoionization-induced dynamics of ammonia:Ab initiopotential energy surfaces and time-dependent wave packet calculations for the ammonia cation
2006
Journal of Chemical Physics
An analytical anharmonic six-dimensional three-sheeted potential energy surface for the ground and first excited states of the ammonia cation has been developed which is tailored to model the ultrafast photoinduced dynamics. Selected ab initio cuts, obtained by multireference configuration interaction calculations, have been used to determine the parameters of a diabatic representation for this Jahn-Teller and pseudo-Jahn-Teller system. The model includes higher-order coupling terms both for
doi:10.1063/1.2202316
pmid:16774406
fatcat:ydj6pgfjmzgqbclmi2skcgnw5m