MODEL COMPUTATION OF THE STRETCHING MODE SPECTRA OF LIQUID HDO AT 25-DEGREES-C, 100-DEGREES-C AND 200-DEGREES-C

被引:1
作者
GELLAI, B
机构
[1] Central Research Institute for Physics, H-1525 Budapest 114
关键词
D O I
10.1016/0167-7322(90)80036-J
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A quantum mechanical model was used to compute the OH and OD 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 OH(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 OD spectra and an approximate one at 3455 cm-1 in the OH 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. © 1990.
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页码:283 / 295
页数:13
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