| Abstract
| - Two low-energy minima of (H2O)21 with very different H-bonding arrangements have been investigated withthe 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 agreeswith the results of the electronic structure calculations, while the TIP4P and Dang−Chang models give theopposite ordering. Insight into the role of many-body polarization for establishing the relative stability of thetwo isomers is provided by an n-body decomposition of the energies calculated using the various theoreticalmethods.
|
