ACADSTAFF UGM
| Title | : | Lithium(I) in liquid ammonia: A quantum mechanical charge field (QMCF) molecular dynamic simulation study |
| Author | : |
Prof. Dr. rer. nat. Karna Wijaya, M.Eng. (1) Dr.rer.nat. Ria Armunanto, S.Si, M.Si. (2) |
| Date | : | 2015 |
| Keyword | : | |
| Abstract | : | The solvation of Li(I) in liquid ammonia has been investigated by an ab initio quantum mechanical charge-field molecular dynamics (QMCF-MD) simulation. Being the first simulation of a metal cation in liquid ammonia employing this methodology, the work yields a wide range of accurate structural and dynamical data. Li(I) is tetrahedrally coordinated by four ammonia molecules in the first solvation shell at a distance of 2.075 Å. Two ligand exchange attempts have been observed within 12 ps of simulation time. The second solvation shell shows a more labile structure with numerous successful exchanges. The results are in excellent agreement with experiments. |
| Group of Knowledge | : | Kimia |
| Original Language | : | |
| Level | : | Internasional |
| Status | : |
Published
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