@article {471,
	title = {The Properties of Ion-water Clusters. I. The Protonated 21-water Cluster},
	journal = {J Chem Phys},
	volume = {123},
	number = {8},
	year = {2005},
	note = {Iyengar, Srinivasan S Petersen, Matt K Day, Tyler J F Burnham, Christian J Teige, Virginia E Voth, Gregory A Research Support, Non-U.S. Gov{\textquoteright}t Research Support, U.S. Gov{\textquoteright}t, Non-P.H.S. United States The Journal of chemical physics J Chem Phys. 2005 Aug 22;123(8):084309.},
	pages = {084309},
	abstract = {<p>The ab initio atom-centered density-matrix propagation approach and the multistate empirical valence bond method have been employed to study the structure, dynamics, and rovibrational spectrum of a hydrated proton in the "magic" 21 water cluster. In addition to the conclusion that the hydrated proton tends to reside on the surface of the cluster, with the lone pair on the protonated oxygen pointing "outwards," it is also found that dynamical effects play an important role in determining the vibrational properties of such clusters. This result is used to analyze and complement recent experimental and theoretical studies.</p>},
	keywords = {Adsorption Algorithms Binding Sites Chemistry, Physical/methods Fourier Analysis Hydrogen/chemistry *Ions Models, Theoretical Molecular Conformation Protons Software Thermodynamics Time Factors Water/*chemistry},
	doi = {10.1063/1.2007628},
	author = {S. S. Iyengar and Petersen, M. K. and Day, T. J. and C. J. Burnham and Teige, V. E. and G. A. Voth}
}
