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Theoretical characterization of the (H<inf>2</inf>O)<inf>21</inf> cluster: Application of an n-body decomposition procedure

Cui, J and Liu, H and Jordan, KD (2006) Theoretical characterization of the (H<inf>2</inf>O)<inf>21</inf> cluster: Application of an n-body decomposition procedure. Journal of Physical Chemistry B, 110 (38). 18872 - 18878. ISSN 1520-6106

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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.


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Cui, J
Liu, H
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 28 September 2006
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry B
Volume: 110
Number: 38
Page Range: 18872 - 18878
DOI or Unique Handle: 10.1021/jp056416m
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1520-6106
PubMed ID: 16986878
Date Deposited: 29 Oct 2012 21:22
Last Modified: 22 Jun 2021 13:56


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