We have studied the structure and stability of the ionic Li ? Xe n and neutral LiXe n (n = 1-35) small clusters. The potential energy surface of the ionic cluster is described using additive potentials, which represent the pair interactions taken from the best available coupled cluster ab initio calculations. The V Li ? Xe and V Xe-Xe potentials have been fitted by Tang and Toennies and Lennard-Jones (LJ) forms, respectively. The structure of LiXe n neutral clusters have been investigated using a model potential and ab initio calculations. We have used the Li ? Xe potential in its ground state and fitted to the Tang and Toennies formula. The LiXe n optimized geometry is, then, used for one electron self consistent filed calculation of the only alkali valence electron interacting with the Li ? Xe n cluster. In order to determine the geometry of Li ? Xe n and LiXe n clusters and their isomers, the potential energy surface has been explored by the Monte Carlo basin Hopping method. Their relative stability was studied by evaluating the energy and the energy differences as function of number n of Xenon atoms in clusters. It was shown, for Li ? Xe n , that n = 4, 6,10,14,16,18,20,22,24, 26, 28 and 30 are the most stable structures.
The structures and stabilities of Na 2 + Xe n (n=1-6) clusters have been investigated by 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 Σ g + )-Xe n (n=1-6) clusters have been performed for a fixed distance of Na 2 + (X 2 Σ 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 the Na 2 + (X 2 Σ g + )-Xe n (n=1-6). The potential energy surfaces are used to extract the spectroscopic informations on the stability of the Na 2 + (X 2 Σ 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 (61). To our knowledge, there are no experimental and theoretical studies on the collision between the Na 2 + (X 2 Σ g + ) alkali dimer and the Xenon atom.
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