Journal of Chemical Physics, Vol.121, No.5, 2094-2104, 2004
Replacement equivalence of H- and argon in small (Ar)(n)H- clusters from optimized structure calculations
The structural properties of some of the smaller ionic clusters of argon atoms containing the atomic impurity H-, ArnH- with n from 2 up to 7, are examined using different modeling for the interactions within each cluster and by employing different theoretical treatments, both classical and quantum, for the energetics. The same calculations are also carried out for the corresponding neutral homogeneous clusters Arn+1. The results of the calculations, the physical reliability of the interactions modeling, and the similarities and the difference between the anionic and the neutral complexes are discussed in some detail. The emerging picture shows that, due to specific features of the employed atom-atom potentials, the ArnH- and Arn+1 clusters present very similar structures, where the H- dopant substitutes for one of the outer Ar atoms but does not undergo as yet solvation within such small clusters. (C) 2004 American Institute of Physics.