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RESEARCH PRODUCT
Competing factors on the frequency separation between the OH stretching modes in water
Thomas D. KühneChao ZhangLeonardo GuidoniLeonardo Guidonisubject
Work (thermodynamics)010304 chemical physicsCoupling strengthChemistrymedia_common.quotation_subjectAnalytical chemistryInfrared spectroscopy010402 general chemistryCondensed Matter Physics01 natural sciencesAsymmetryMolecular physicsAtomic and Molecular Physics and Optics0104 chemical sciencesElectronic Optical and Magnetic MaterialsFrequency separationIntramolecular force0103 physical sciencesMaterials ChemistryMoleculePhysical and Theoretical ChemistrySpectroscopyVibrational spectramedia_commondescription
Abstract Recent simulations demonstrated that the inhomogeneous broadening as observed in the vibrational spectra of liquid water at ambient conditions can be viewed as a large vibrational splitting of symmetric and asymmetric OH stretching modes, due to the asymmetry of the local hydrogen-bonding network [J. Phys. Chem. Lett., 2013, 4(19), pp 3245–3250]. In this work, we show that the finite temperature and the liquid phase do not only modulate the local hydrogen-bonding asymmetry of water molecules, but also the intramolecular coupling strength. These two factors compete together in the determination of the overall magnitude of the frequency separation between the two OH stretching modes in water at ambient conditions.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-05-01 | Journal of Molecular Liquids |