| Abstract
| - The reaction paths for formation and isomerization of a set of silica SimOn (m = 2,3, n = 1−5) nanoclustershave been investigated using second-order pertubation theory (MP2) with the 6-31G(d) basis set. The MP2/6-31G(d) calculations have predicted singlet ground states for all clusters excluding Si3O2. The total energiesof the most important points on the potential energy surfaces (PES) have been determined using the completelyrenormalized (CR) singles and doubles coupled cluster method including perturbative triples, CR-CCSD(T)with the cc-pVTZ basis set. Although transition states have been located for many isomerization reactions,only for Si3O3 and Si3O4 have some transition states been found for the formation of a cluster from theseparated reactants. In all other cases, the process of formation of SimOn clusters appears to proceed withoutpotential energy barriers.
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