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Solvation effects on the vibrational modes in hydrated bicarbonate clusters

Abstract

HCO3-(H2O)n clusters provide a model system to understand the solvation interaction between bicarbonate ion and water. Based on harmonic analysis, ab initio molecular dynamics simulations, and comparison with infrared multiple photon dissociation spectra and with previous results on H2PO4-(H2O)n, the solvation effects on the vibrational modes of HCO3-(H2O)n are analyzed. Hydrogen bond interactions have significant impact on the vibration, especially when a hydrogen atom is directly involved in a particular mode. The COH bending mode is flattened, when the COH group is solvated by water molecules. The emergence of broad water libration modes indicates the aggregation of water molecules and the formation of a surface structure, with bicarbonate on the surface.

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Publication details

The article was received on 14 Dec 2017, accepted on 12 Jan 2018 and first published on 12 Jan 2018


Article type: Paper
DOI: 10.1039/C7CP08382C
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Solvation effects on the vibrational modes in hydrated bicarbonate clusters

    X. Kong, S. Sun, L. Jiang and Z. Liu, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C7CP08382C

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