Nuclear quantum effects on the structure and energetics of (H2O)6H+.

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...

Бүрэн тодорхойлолт

Номзүйн дэлгэрэнгүй
Үндсэн зохиолчид:	Mella, M, Kuo, J, Clary, D, Klein, M
Формат:	Journal article
Хэл сонгох:	English
Хэвлэсэн:	2005

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