Replacement equivalence of H- and argon in small (Ar)nH- 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 Ar(n+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 Ar(n+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.
Sebastianelli
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F
Department of Chemistry, University of Rome La Sapienza, Piazzale Aldo Moro 5, 00185 Roma, Italy.
Baccarelli
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I
Di Paola
C
C
Gianturco
F A
FA