Abstract
A series of MRD CI calculations is presented for the linear asymmetric dissociation of singlet states of the water molecule. The present calculations complement previous work on H 2O, providing further information on conical intersections in the higher excited states and on the nature and dissociation limits of the third 1A' state in C s symmetry, which is shown to correlate with the ion-pair limit (OH − +H +). At large distances the ion-pair state is no longer the third 1A' species as other states, corresponding to the OH(X 2Π) + H(2s,2p) dissociation limit, are then lower in energy.
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