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Formation of small clusters of NaCl dihydrate in the gas phase.

Authors :
García, Juan-José
Hernández-Esparza, Raymundo
Vargas, Rubicelia
Tiznado, William
Garza, Jorge
Source :
New Journal of Chemistry. 3/21/2019, Vol. 43 Issue 11, p4342-4348. 7p.
Publication Year :
2019

Abstract

Isomers of (NaCl)n(H2O)2n clusters, with n = 1, 2 and 4, were investigated using an implementation of the simulated annealing method that imposes a virtual confinement on each isomer to stay within a sphere with an arbitrary radius. By using several confinement radii, we reported 2, 56 and 38 isomers for n = 1, 2 and 4, respectively. For n = 1, the CCSD(T)/aug-cc-pVTZ method was used as a reference by optimizing the corresponding isomers. These results were contrasted with those obtained by the MP2 method and eight exchange–correlation functionals: PBE, PBE0, B3LYP, PBE-D3, PBE0-D3, B3LYP-D3, LC-̉PBE and M06-2X. From this analysis we conclude that the M06-2X method gives reliable results and then, isomers with n = 2 and 4 were analyzed with this exchange–correlation functional. From the analysis of these two systems, the resulting isomers with the lowest energy showed cuboid structures and no breaking bond was present for NaCl molecules. Thus, in the nucleation process of the NaCl dihydrate our results suggest that the Na–Cl bond is present. Besides, bond length and electron density evaluated at bond critical points for the biggest system delivered values close to those found in the crystal structure. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
11440546
Volume :
43
Issue :
11
Database :
Academic Search Index
Journal :
New Journal of Chemistry
Publication Type :
Academic Journal
Accession number :
135233119
Full Text :
https://doi.org/10.1039/c8nj06315j