Structures, energies, and vibrational spectra of water undecamer and dodecamer: An ab initio study

Ab initio calculations have been carried out to study the water clusters of undecamer [(H2O)11] and dodecamer [(H2O)12]. At the level of Møller–Plesset second-order perturbation theory using TZ2P++ basis set, the lowest-energy conformer of the undecamer has the skeletal structure of Prism56 that a c...

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Veröffentlicht in:	The Journal of chemical physics 2001-06, Vol.114 (24), p.10749-10756
Hauptverfasser:	Lee, Han Myoung, Suh, Seung Bum, Kim, Kwang S.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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