Graph theoretical analysis of water clusters

Radhakrishnan, T. P. ; Herndon, William C. (1991) Graph theoretical analysis of water clusters Journal of Physical Chemistry, 95 (26). pp. 10609-10617. ISSN 0022-3654

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A graph lbooretical representadon of the hydrogen bond network in a water cluster is developed using the concept of directed graphs. Ab initio STO-3G calculations on a large collection of small linear and branched, open chain and monocyclic water clusters are presented. The invariants of the digraph representations are utilized for a statistical analysis of the ab initio results, and this procedure provides physically meaningful factorizations of the hydrogen bond energies. The usefulness of a graphical analysis of this type is further demonstrated by appJying it to (i) the analysis of a previous energy data set (MCY potential/many-body corrections) for highly condensed clusters of water Molecules and (ii) the prediction of the cohesive energy of ice. The graph theory, parameters based on the many-body calculation results give an ice cohesive energy in good agreement with experiment.

Item Type:Article
Source:Copyright of this article belongs to American Chemical Society.
ID Code:65919
Deposited On:19 Oct 2011 14:23
Last Modified:19 Oct 2011 14:23

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