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• W3047393873 endingPage "118772" @default.
• W3047393873 startingPage "118772" @default.
• W3047393873 abstract "Vibrational spectra of liquid water contain a wealth of information about its structure and dynamics but there are no generally acknowledged interpretation of their band profiles, unfortunately. We have tried to calculate them taking into account only the coupling of three intra molecular vibrations in the set of H 2 O molecules with different initial oscillator frequencies and intensities. The matter is that each water molecule forms hydrogen bonds of different strengths; thus the OH stretching band spans several hundreds of wave numbers (the fluctuation theory of hydrogen bonding). This distribution overlaps with the similar band of the first overtone of the HOH bending frequencies thus triggering a Fermi resonance between three vibrations. There were some problems causing some simplifications in previous theoretical modeling of vibrational transitions in condensed water. To solve them we extract the statistical distribution of OH frequencies of H 2 O molecules directly from the experimental spectra of HOD molecules at the same conditions instead of defining it theoretically. Also the bending overtone is allowed to have non-zero intrinsic intensity when calculating the Fermi resonance. The test calculation of the isotropic component of the Raman spectrum which is most critical for interpretation shows that our algorithm can reproduces the characteristic peculiarities of the experiment. The spectrum consists of three non-Gaussian contours. The overtone of bending vibration, being strengthened by Fermi resonance, makes the greatest contribution to the dominating low-frequency spectrum component that was previously attributed to intermolecular coupling of adjacent OH oscillators by some authors. Further we plan to calculate similar band profiles in the IR and also Raman isotropic and anisotropic spectra of Н 2 О and D 2 О molecules within a wide temperature range for their quantitative comparison with experiment. 3 variants of isotropic Raman band of liquid H 2 O calculated from the HOD spectrum: 1,2: Fermi doublet; 3: out-of-phase stretching vibrations. Solids: their sums. Red: I ov = 0. Blue and black: I ov = 0.1; W = +55 cm −1 (blue) and W = −55 cm −1 (black). • The peak at 3250 cm -1 of H 2 O water can be explained by a Fermi resonance" @default.
• W3047393873 created "2020-08-10" @default.
• W3047393873 creator A5075899264 @default.
• W3047393873 creator A5090554005 @default.
• W3047393873 date "2021-01-01" @default.
• W3047393873 modified "2023-09-24" @default.
• W3047393873 title "Coupling of three intramolecular vibration modes of liquid H2O molecules in the framework of the fluctuation theory of hydrogen bonding" @default.
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• W3047393873 doi "https://doi.org/10.1016/j.saa.2020.118772" @default.
• W3047393873 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32846302" @default.
• W3047393873 hasPublicationYear "2021" @default.
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