Hydrogen bonding in cubic (H{sub 2}O){sub 8} and OH{center_dot}(H{sub 2}O){sub 7} clusters
Journal Article
·
· Physical Review. A
- Department of Chemistry and Department of Earth and Atmospheric Science, Purdue University, West Lafayette, Indiana 47906-1393 (United States)
A systematic study is presented for OH{center_dot}(H{sub 2}O){sub 7} clusters derived from the cubic (H{sub 2}O){sub 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{center_dot}(H{sub 2}O){sub 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{sub 2}O){sub 8} and OH{center_dot}(H{sub 2}O){sub 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.
- OSTI ID:
- 20650253
- Journal Information:
- Physical Review. A, Journal Name: Physical Review. A Journal Issue: 1 Vol. 71; ISSN 1050-2947; ISSN PLRAAN
- Country of Publication:
- United States
- Language:
- English
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