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The full sequence of the bound states for a very floppy triatomic complex, Ne2H- in its ground electronic state, are initially computed for the rotationless situation and employing a variational approach that expands the total nuclear wave function over a large set of symmetry-adapted, distributed Gaussian functions and employs accurate atom-atom potential energy data. The results are tested for numerical convergence, compared with the behavior of both its diatomic fragments, Ne2 and NeH-, and further compared with the results for the Ne3 case. The computational analysis is extended to the production of the rotational constants for the very nonclassical ground state vibrational configuration by making use of the previous findings. The method is shown to provide us with several illuminating details on the nanoscopic internal dynamics of this very weakly bound quantum aggregate.

In this paper, we report a combined experimental and theoretical study on the dynamics of the N(2D) + H2 insertion reaction at a collision energy of 15.9 kJ mol(-1). Product angular and velocity distributions have been obtained in crossed beam experiments and simulated by using the results of quantum mechanical (QM) scattering calculations on the accurate ab initio potential energy surface (PES) of Pederson et al. (J. Chem. Phys. 1999, 110, 9091). Since the QM calculations indicate that there is a significant coupling between the product angular and translational energy distributions, such a coupling has been explicitly included in the simulation of the experimental results. The very good agreement between experiment and QM calculations sustains the accuracy of the NH2 ab initio ground state PES. We also take the opportunity to compare the accurate QM differential cross sections with those obtained by two approximate methods, namely, the widely used quasiclassical trajectory calculations and a rigorous statistical method based on the coupled-channel theory.