Experimental Determination of Relationship between Intramolecular O-D Bond Length and Its Stretching Vibrational Frequency of D2O Molecule in the Liquid State

被引：7
|
作者：
Kameda, Yasuo [1 ]
Kowaguchi, Misaki [1 ]
Tsutsui, Kana [1 ]
Amo, Yuko [1 ]
Usuki, Takeshi [1 ]
Ikeda, Kazutaka [2 ]
Otomo, Toshiya [2 ]
机构：
[1] Yamagata Univ, Fac Sci, Dept Mat & Biol Chem, Yamagata 9908560, Japan
[2] KEK, Inst Mat Struct Sci, Tsukuba, Ibaraki 305080, Japan
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 2021年 / 125卷 / 40期
关键词：
CENTER-DOT-O; NEUTRON-DIFFRACTION; ELECTRON-DIFFRACTION; AB-INITIO; WATER; HYDRATION; ICE; IONS; SPECTROSCOPY; SPECTRA;
D O I：
10.1021/acs.jpcb.1c07527
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：
Experimental evidence has been obtained for the structure-spectra relationship of hydrogen bonds in aqueous solutions. Intramolecular O-D distance, r(OD), has been determined by the least-squares fitting analysis of the neutron interference term in the high-Q region observed for pure D2O and concentrated aqueous solutions. The average O-D stretching frequency, nu(OD), has been obtained from the position of the center of gravity of the observed ATR-IR O-D stretching band. The linear relationship between r o r(OD) and nu(OD) has been confirmed in the liquid state. The slope of d nu(OD)/dr(OD) is evaluated to be -21 000 +/- 1000 cm(-1) A(-1).
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页码：11285 / 11291
页数：7
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