Car-Parrinello molecular dynamics simulations of Na<sup>+</sup>-Cl<sup>-</sup> ion pair in liquid water
The aqueous solvation shell of a Na<sup>+</sup>-Cl<sup>-</sup> pair is studied using Car-Parrinello molecular dynamics simulations. Water-mediated and contact states of the ion pair are investigated. The first hydration shell of the Na<sup>+</sup> ion is found to...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Institute for Condensed Matter Physics
2004-01-01
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| Series: | Condensed Matter Physics |
| Subjects: | |
| Online Access: | http://dx.doi.org/10.5488/CMP.7.4.683 |