✦ LIBER ✦
An ab initio investigation of lithium ion hydration. II. Tetra- versus hexacoordination and halide complexes
✍ Scribed by Cory C. Pye
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 356 KB
- Volume
- 76
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
The geometries and vibrational frequencies of Li H O , n s 4, 5, 6, 8, 18, 2 n Ž . and LiX H O , X s F, Cl, Br, I; n s 3, 6 are calculated at various levels up to MP2r 2 n
6-31qG*. The solution structure and vibrational spectra with noncoordinating counterions are most consistent with our tetracoordinate lithium species. The solution spectra of lithium chloride and bromide solutions are consistent with our predicted spectra of ion pairs. It is shown that, to model the Li-X vibrational mode correctly, both the lithium and halogen must be solvated with a sufficient number of waters.