Journal of Chemical Physics, Vol.119, No.11, 5570-5582, 2003
Structural and quantum effects from anionic centers in rare gas clusters: The (Ne)nH(-) and (Ne)(n+1) systems
The structural properties and the energetics of some of the smaller ionic clusters of neon atoms with the atomic impurity H-, NenH- with n from 2 up to 8, are examined using different kinds of modeling for the interactions within each cluster and employing different theoretical dynamical approaches, both classical and quantal. The same calculations are carried out also for the corresponding neutral homogeneous clusters Nen+1. The results of the calculations, the physical reliability of the interaction modeling, and the similarities between different features shown by the negative ions with respect to the neutral complexes are discussed. The emerging picture shows that the dopant atom H- always locates itself outside the Ne-n moiety for clusters of this size without significantly affecting the overall geometries and that many-body (MB) effects within the clusters are rather negligible in the description of the overall interaction potentials. (C) 2003 American Institute of Physics.