Nuclear quantum effects on the structure and energetics of (H2O)6H+.
The energetics and structure of the protonated water hexamer (H2O)6H+ have been examined employing both model potentials and high-level ab initio methods. To select candidate structures for this cluster, Parallel-Tempering and the OSS2 potential were used as devices to complement the set of stationa...
| Autores principales: | , , , |
|---|---|
| Formato: | Journal article |
| Lenguaje: | English |
| Publicado: |
2005
|