Hydrogen bonding in cubic (H_2O)_8 and OH∙(H_2O)_7 clusters
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Date
2005-01-19
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American Physical Society
Abstract
A systematic study is presented for OH∙(H_2O)_7 clusters derived from the cubic (H_2O)_8 octamer by replacing one water with a hydroxyl radical. The system is a prototype for atmospheric water clusters containing the environmentally important OH species, and for OH adsorbed at the surface of ice. The full set of 39 symmetry-distinct cubic OH∙(H_2O)_7 clusters is enumerated, and the structures are determined using ab initio quantum chemical methods. Graph invariants are employed to obtain a unified analysis of the stability and structure of cubic (H_2O)_8 and OH∙(H_2O)_7, relating these physical properties to the various hydrogen-bond topologies present in these clusters. To accomplish this the graph invariant formalism is extended to treat a hydrogen bonding impurity within a pure water network.
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Citation
Stephen D. Belair, Joseph S. Francisco, Sherwin J. Singer, "Hydrogen bonding in cubic (H_2O)_8 and OH∙(H_2O)_7 clusters," Physical Review A 71, no. 1 (2005), doi:10.1103/PhysRevA.71.013204