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

Abstract

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.

Potential Energy Surface and Bound States of Ne–Li2+(X2Σg+) van der Waals Complex Based on Ab Initio Calculations

“…In a similar vein, Saidi et al investigated the structure and stability of Li 2 + (Σ g +2 )-Xe n clusters (where n = 1–6) with distinct symmetry groups, employing a precise ab initio methodology based on nonempirical pseudopotentials, polarization potentials dependent on l , and analytical potential expressions for Li + Xe and Xe–Xe interactions. Following a comparable approach to that in ref , Ghanmi et al , explored the interactions of Na 2 + ( 2 Σ g + ) ( n = 1–6) and K 2 + ( 2 Σ g + ) with noble gas atoms Ar, Kr, and Xe.…”

“…To study the spectroscopic and dynamic properties of a heterotrimer system such as Ne–Li 2 + , it is necessary to construct the potential energy surface (PES), which describes the interactions within the molecular system. In the past decade, extensive research both experimentally and theoretically has been performed to determine the ground-state PES of the Rg–M 2 + vdW complexes. − …”