Microsolvation of NO+ in Arn clusters: A theoretical treatment

Abstract

At present, we investigate the structure and the stability of NO(+)Arn (n ≤ 54) ionic clusters using analytical potential functions. The energy of these systems is described using additive potentials with VNO(+)Ar and VAr-Ar representing the pair potential interactions. To find the geometry of the lowest energy isomers of the NO(+)Arn clusters, we use the so-called basin hopping method of Wales et al. which combines a Monte-Carlo exploration and deformation method. The reliability of our model was checked by deriving the structures of the NO(+)Arn systems (n = 1, 2, 3 and 4) using ab initio Moller-Plesset perturbation theory up to second order (MP2) in connection with the aug-cc-pVTZ basis set. Magic numbers for sizes n = 8, 12, 18, 22, and 25 are found and they show a high relative stability. Our results reveal that a transition in the NO(+) ion coordination from 8 (square antiprism) to 12 (icosahedrons) occurs for n = 11. Examination of the stable structures of the ionic clusters demonstrates that the first solvation shell closes at n = 12. Furthermore, we found that the NO(+)Arn (n = 12-54) clusters are structurally very similar to the homogenous rare gas clusters with a polyicosahedral packing pattern. The distribution exhibits an additional magic number at n = 54, consistent with the completion of a second solvation sphere around NO(+). The effects of microsolvation of NO(+) cation in Ar clusters are also discussed. Generally, our results agree with the available experimental and theoretical findings on NO(+)Arn clusters and more generally on diatomics solvated in Ar clusters.

Physical adsorption of the Ba atom on Arn surfaces: spectroscopic and geometric properties

“…Next, we carried out a two-electron calculation of the selected states of the BaAr n clusters. A full configuration interaction (Full-CI) is realized using the CIPSI algorithm (Configuration Interaction by Perturbation of a multi-configuration wave function Selected iteratively) [8][9][10][11][12][13][14][15][16][17].…”

“…A variety of effective techniques, including adsorption, crystallization, chemical precipitation, ion exchange, and redox reaction, have so far been studied for the removal of HAEs [5][6][7][8][9][10][11][12]. These techniques have several limitations, including a high reagent demand, uncertain metal ion removal, the production of toxic sludge, etc.…”

Computational study of the electronic structure of the Srm+Kr (m = 0, 1) van der Waals complexes

“…Moreover, these Van der Waals clusters can explain the solvation process [4]. Especially, the AE-RG complexes are the subject of several theoretical works because of their simple electronic structure [10][11][12][13][14][15][16][17][18][19][20][21][22][23][24]. In other fields, the alkaline earth (AE) elements are abundant in solar system and are of great astrophysical interest [25,26].…”