Structures of Na(3s)Xen and Na(3p)Xen with n = 1–12: Low energy isomers and absorption spectra

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].…”

“…Geometry optimization was performed using the global optimization technique 'basin hopping' based on the Monte-Carlo algorithm. The details of this approach are presented in previous publications [7][8][9][10].…”

“…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].…”