TY  - JOUR
ID  - pittir16077
UR  - http://d-scholarship-dev.library.pitt.edu/16077/
IS  - 38
A1  - Cui, J
A1  - Liu, H
A1  - Jordan, KD
Y1  - 2006/09/28/
N2  - 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.
JF  - Journal of Physical Chemistry B
VL  - 110
SN  - 1520-6106
TI  - Theoretical characterization of the (H<inf>2</inf>O)<inf>21</inf> cluster: Application of an n-body decomposition procedure
SP  - 18872 
AV  - public
EP  -  18878
ER  -