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Effects of Na+ and Cl− on hydrated clusters by ab initio study.
- Source :
-
Journal of Chemical Physics . 7/28/2023, Vol. 159 Issue 4, p1-10. 10p. - Publication Year :
- 2023
-
Abstract
- A comprehensive genetic algorithm is used to perform a global search for Cl−(H2O)1–9 and NaCl(H2O)1–9. The structural optimization, energy calculations, vibrational characteristics, and charge distribution were performed at an ab initio high-level theory. Combined with the calculation results of Na+(H2O)1–6 by Wang et al. [Front. Chem. 7, 624 (2019)] in our group, we systematically investigate these three systems at the same theoretical level. A comparison of bond lengths reveals that in Cl−(H2O)n, the inclusion of Na+ to form NaCl(H2O)n reduces the average distance between Cl− and H2O, indicating that Na+ has a stabilizing effect on ionic hydrogen bonds. Conversely, in Na+(H2O)n, the introduction of Cl− weakens the interactions between Na+ and H2O. In the NaCl(H2O)1–9 structures searched by the genetic algorithm, the ground-state configurations correspond to contact ion pairs, and the solvent-separated ion pair structures appear when n = 7. Furthermore, the anharmonic corrected infrared spectra of Cl−(H2O)1–5 and NaCl(H2O)1–4 exhibit good agreement with the experimental results. According to charge analysis of NaCl(H2O)n, it is observed that charge transfer primarily occurs from Cl− to H2O, resulting in the presence of negative charges on the water molecules. These findings are helpful to understand the effects of Na+ and Cl− on hydrated clusters at the molecular level. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 159
- Issue :
- 4
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 169709126
- Full Text :
- https://doi.org/10.1063/5.0159191