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

The structures and stabilities of Na2+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 Na-2(+)(X-2 Sigma(+)(g))-Xe-n (n = 1-6) clusters are performed for a fixed distance of Na-2(+)(X-2 Sigma(+)(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 gamma. In addition, we have determined the potential energy surfaces of 15 isomers of Na-2(+)(X-2 Sigma(+)(g))-Xe-n (n = 1-6). The potential energy surfaces are used to extract spectroscopic information on the stability of the Na-2(+)(X-2 Sigma(+)(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-infinity v(11), D-infinity 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 Na-2(+)(X-2 Sigma(+)(g)) alkali dimer and the xenon atom.