Spectroscopic characterization of the five possible orientations of a hydrogen-bonded pair of water molecules within the cubic water octamer framework
- Department of Chemistry and Department of Earth and Atmospheric Science, Purdue University, West Lafayette, Indiana 47906-1393 (United States)
Among the 14 conformers of the cubic water octamer, there are 114 symmetry-unique pairs of nearest-neighbor water molecules. The pairs can be divided into 5 classes based on hydrogen bonding topology. These 5 possible relative orientations are studied via isotopic replacement. Individual calculations were carried out by systematically replacing selected subsets of the 16 hydrogen atoms of a given (H{sub 2}O){sub 8} conformer with deuterium atoms and then performing second-order Moeller-Plesset perturbation theory calculations of the clusters. From this analysis, it was found that, for a given orientation, the vibrational frequencies of the covalent O{center_dot}{center_dot}H bonds for the 5 nearest-neighbor water pairs fall into distinct ranges. This information can be used to spectroscopically identify the different water structures by their unique water topologies and unique spectral signature.
- OSTI ID:
- 20653315
- Journal Information:
- Physical Review. A, Vol. 71, Issue 4; Other Information: DOI: 10.1103/PhysRevA.71.043204; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
- Country of Publication:
- United States
- Language:
- English
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