%A J Cui
%A H Liu
%A KD Jordan
%J Journal of Physical Chemistry B
%T Theoretical characterization of the (H<inf>2</inf>O)<inf>21</inf> cluster: Application of an n-body decomposition procedure
%X Two low-energy minima of (H2O)21 with very different H-bonding arrangements have been investigated with the B3LYP density functional and RIMP2 methods, as well as with the TIP4P, Dang - Chang, AMOEBA, and TTM2-F force fields. The AMOEBA and TTM2-F model potentials give an energy ordering that agrees with the results of the electronic structure calculations, while the TIP4P and Dang - Chang models give the opposite ordering. Insight into the role of many-body polarization for establishing the relative stability of the two isomers is provided by an n-body decomposition of the energies calculated using the various theoretical methods. ? 2006 American Chemical Society.
%N 38
%P 18872 - 18878
%V 110
%D 2006
%R 10.1021/jp056416m
%L pittir16077