Theoretical study of the structures, stabilities, and electronic properties of Na₂⁺Xe_n (n = 1-6) clusters

The structures and stabilities of Na₂⁺Xe_n (n =1-6) clusters are investigated using an accurate ab initio approach and an analytic potential form for the Na⁺-Xe and Xe-Xe interactions. The potential energy surfaces of the Na₂⁺(X²Σ_g⁺)-Xe_n (n = 1-6) clusters are performed for a fixed distance of Na₂⁺(X²Σ_g⁺) in its equilibrium distance. For n = 1, the potential energy surfaces have been computed for an extensive range of the remaining two Jacobi coordinates, R and γ. In addition, we have determined the potential energy surfaces of 15 isomers of Na₂⁺(X²Σ_g⁺)-Xe_n (n = 1-6). The potential energy surfaces are used to extract spectroscopic information on the stability of the Na₂⁺(X²Σ_g⁺)Xe_n (n = 1-6) clusters. For each n, the stability of the different isomers is examined by comparing their potential energy surfaces. We find that the most stable isomers are C_∞v(11), D_∞h(21), C_2v(31), D_2h(41), C_3v(51), and D_3h(61). To our knowledge, there are no experimental and theoretical studies on the collision between the Na₂⁺(X²Σ_g⁺) alkali dimer and the xenon atom. (author)