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...

Deskribapen osoa

Xehetasun bibliografikoak
Egile Nagusiak: Mella, M, Kuo, J, Clary, D, Klein, M
Formatua: Journal article
Hizkuntza:English
Argitaratua: 2005