Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 3, Issue 24, Pages 3671-3676Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz3016777
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- National Science Foundation [CHE-1145227]
- Direct For Mathematical & Physical Scien
- Division Of Chemistry [1145227] Funding Source: National Science Foundation
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We report the IR spectra of two forms of ice in the monomer bend and OH-stretching regions, using recently developed ab initio potential and dipole moment surfaces for arbitrarily many water monomers. Coupling and anharmonicity of the intramolecular vibrational modes are taken into account using coupled three-mode variational calculations, within the local-monomer model. Spectra for the surface and core regions of these ice models are presented. The calculated spectra for the core region, with no adjustments, are in good agreement with experiment for the intramolecular OH-stretch and bend regions. Our analysis also shows a significant contribution from the overtone of the monomer bend to the OH-stretch region of the spectra.
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