Spectroscopic characterization of the five possible orientations of a hydrogen-bonded pair of water molecules within the cubic water octamer framework

Journal Article · Fri Apr 01 04:00:00 EST 2005 · Physical Review. A

DOI:https://doi.org/10.1103/PhysRevA.71.043204· OSTI ID:20653315

Suitte, Bryant P; Belair, Stephen D; Francisco, Joseph S ^[1]

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1. 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, Journal Name: Physical Review. A Journal Issue: 4 Vol. 71; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ATOMS
CHEMICAL BONDS
COVALENCE
DEUTERIUM
HEAVY WATER
HYDROGEN
MOLECULAR CLUSTERS
MOLECULAR STRUCTURE
MOLECULES
ORIENTATION
PERTURBATION THEORY
SYMMETRY
TOPOLOGY
VIBRATIONAL STATES