Abstract

The physical meaning of the experimentally observed threshold ionization energy of the water dimer is discussed in terms of the proton-transfer potential energy surfaces of (H 2O) + 2 in the 1 2A″ and 1 2′ states within the framework of the Franck-Condon principle. The possibility that the real adiabatic ionizations are not observed in the photoionization experiments is suggested. The locations of the ionization sites and the relaxation mechanisms in the ionic states are also discussed on the basis of a Mulliken population analysis.

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