Abstract
The quartet potential energy surfaces of the NH+ (4∑−) + H2 (1∑+g) system are studied using ab initio and DIM model calculations. While there is a reaction path downhill towards H+3, the formation of NH+2 (3B2) seems to be characterized by a large activation energy barrier. In C2v configurations, the estimate for the energy barrier height was determined to be about 1.9 eV with respect to the energy of the separated species. No substantial reduction of the barrier height through symmetry relaxation could be found. A further typical feature is that the quartet states exhibit a number of crossings with low-lying doublet states, occurring mainly in the vicinity of the energy barrier.
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