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• W1987921836 abstract "A quantum mechanical model was used to compute the OH and OD stretching mode spectra of liquid HDO molecule at 25°C, 100°C and 200°C. Molecular interactions are described by the Lippincott-Schroeder potential function for the bent hydrogen bonded system. The disordered nature of the hydrogen bonding was taken into account by varying the bond length randomly using a Monte Carlo method. For the angle of a bent OH(D) ⋯ O bond an average value θ=10° was used. The computed band profiles are broad, single peaked without any high frequency shoulder. A precise isosbestic point was found at 2525 cm−1 in the OD spectra and an approximate one at 3455 cm−1 in the OH spectra in the temperature range 25 – 200°C. The shifts of the bands with temperature and with deuterization are in accordance with experiment though the band widths are heavily overestimated. This indicates that the disordered nature of hydrogen bonding should be presented by varying randomly not only the bond length but the angle θ as well." @default.
• W1987921836 created "2016-06-24" @default.
• W1987921836 creator A5053242206 @default.
• W1987921836 date "1990-04-01" @default.
• W1987921836 modified "2023-09-25" @default.
• W1987921836 title "Model computation of the stretching mode spectra of liquid HDO at 25°, 100° and 200 °C" @default.
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• W1987921836 doi "https://doi.org/10.1016/0167-7322(90)80036-j" @default.
• W1987921836 hasPublicationYear "1990" @default.
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