Theoretical study of the structures, stabilities, and electronic properties of Na 2+ Xen (n = 1–6) clusters

Abstract

The structures and stabilities of [Formula: see text]Xen (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 [Formula: see text](X2[Formula: see text])–Xen (n = 1–6) clusters are performed for a fixed distance of [Formula: see text](X2[Formula: see text]) 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 [Formula: see text](X2[Formula: see text])–Xen (n = 1–6). The potential energy surfaces are used to extract spectroscopic information on the stability of the [Formula: see text](X2[Formula: see text])Xen (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), C2v(31), D2h(41), C3v(51), and D3h(61). To our knowledge, there are no experimental and theoretical studies on the collision between the [Formula: see text](X2[Formula: see text]) alkali dimer and the xenon atom.