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...

पूर्ण विवरण

ग्रंथसूची विवरण
मुख्य लेखकों: Mella, M, Kuo, J, Clary, D, Klein, M
स्वरूप: Journal article
भाषा:English
प्रकाशित: 2005