Abstract
The potential energy surface of the ã 3A″ 2 state of ammonia has been calculated from highly correlated CEPA electronic wave-functions. The excitation energy T e is calculated to be 43121 cm −1, and the singlet-triplet separation of the A″ 2 states to be 3370 cm −1. The equilibrium distance of the planar ã 3A″ 2 state has been calculated to be 1.067 Å. The dissociation into the NH 2(X 2B 1) + H( 2S) products proceeds via a barrier at the following planar geometry: α HNH = 111°, r NH = 1.044 Å in the NH 2 fragment, and R NH = 1.316 Å in the dissociation coordinate. The barrier height is calculated to be 965 cm −1 with an expected accuracy of about 100 cm −1. The shape of the triple surface along the NH 2+H pathway has been investigated. It is shown that along this pathway the triplet surface lies below the singlet surface and will, therefore, not influence the dissociation of the à 1A″ 2 state.
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