Monte Carlo simulations of M+Cl− (H2O)n (M = Li, Na) clusters and the dissolving mechanism of ion pairs in water
✍ Scribed by T. Asada; K. Nishimoto
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 390 KB
- Volume
- 232
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The dissolving mechanism of ion pairs in water was analyzed by means of radial distribution functions and the pair energies obtained from Monte Carlo simulations for M + CI-(H20). (M = Li, Na ) (n = 1-8 ) at room temperature. The minimum-energy geometries of these clusters for n >i 3 are water-shared ion pairs. Although the interionic distances for Na+C1 -(H20). clusters are about 0.2 ,~ longer than those for Li+CI -(H20). for n= 1-2, this reversed at n=4. This trend originates because the watershared structure for the Li ÷ CI-(H20). clusters suddenly becomes dominant at n = 4, whereas for the Na ÷ CI-(H20). clusters, the change is more gradual.