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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Anharmonicity of water stretching vibrations in series of isomorphous crystalline hydrates - Copper and manganese saccharinates hexahydrates
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Anharmonicity of water stretching vibrations in series of isomorphous crystalline hydrates - Copper and manganese saccharinates hexahydrates

机译：一系列同构结晶水合物中水拉伸振动的非谐性-铜和锰糖精六水合物

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摘要

On the basis of the experimentally obtained frequencies of isotopically isolated OH and OD species, the anharmonicity constants, as well as the harmonic eigenvalues of the OH and OD stretching vibrations for two members of the isomorphous series of meta](II) saccharinates hexahydrates (those of Mn and Cu) were calculated using several theoretical models [B. Berglund, J. Lindgren, J. Tegenfeldt, J. Mol. Struct. 43 (1978) 169, M.G. Sceats, S.A. Rice, J. Chem. Phys. 71 (1979) 973, H. Engstrom, J.B. Bates, L.A. Boatner, J. Chem. Phys. 73 (1980) 1073]. The anharmonicity constants and the v(OH)/v(OD) isotopic ratios correlate well with the stretching frequencies of the isotopically isolated OH and OD oscillators. Both anharmonicity constants and isotopic ratios as criteria for the anharmonicity of the OH (OD) vibrations show that, with a very few exceptions, it increases with the increase in the hydrogen bond strength. The exceptions from the trend are explained in terms of local electrostatic field differences and force constant changes due to the coordination to the metal ion. The obtained regression equations were used to predict the anharmonicity constants of the v(OD) modes in other members of the series. Within the three-particle model of the hydrogen bonded complex, the parameters characterising the coupling of the v(OH)/v(OD)/modes with the low-frequency v(O...O) ones were estimated. The positions of the overtones of OH and OD stretching vibrations in the compounds of copper and manganese were estimated using the calculated anharmonicity parameters. The predicted values for the OD oscillators were compared with the experimentally obtained data. Model calculations of the described type are shown to be valuable in the assignment of the second-order transitions, especially in complex systems. (c) 2006 Published by Elsevier B.V.
机译：根据通过实验获得的同位素分离的OH和OD种类的频率，对同水准糖化（六水合物）（二糖）同构系列的两个成员的非谐常数以及OH和OD拉伸振动的谐波本征值Mn和Cu的计算使用几种理论模型[B. Berglund，J.Lindgren，J.Tegenfeldt，J.Mol。结构。 43（1978）169，医学硕士Sceats，S.A。Rice，J.Chem。物理71（1979）973，H.Engstrom，J.B. Bates，L.A.Boatner，J.Chem。物理73（1980）1073]。非谐常数和v（OH）/ v（OD）同位素比与同位素分离的OH和OD振荡器的拉伸频率密切相关。作为OH（OD）振动非谐性标准的非谐常数和同位素比率都表明，除极少数例外，它随氢键强度的增加而增加。根据局部静电场差异和由于与金属离子配位而产生的力常数变化，解释了趋势的例外情况。获得的回归方程用于预测该系列其他成员中v（OD）模的非谐常数。在氢键配合物的三粒子模型中，估计了表征v（OH）/ v（OD）/模式与低频v（O ... O）耦合的参数。使用计算出的非谐性参数估算了铜和锰化合物中OH和OD拉伸振动的泛音位置。将OD振荡器的预测值与实验获得的数据进行比较。所示类型的模型计算在二级转换的分配中非常有用，尤其是在复杂系统中。 （c）2006年由Elsevier B.V.发布

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