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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Liquid-phase force field and dipole moment derivatives with respect to internal coordinates of benzene
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Liquid-phase force field and dipole moment derivatives with respect to internal coordinates of benzene

机译：相对于苯内部坐标的液相力场和偶极矩导数

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This paper presents an analysis of the infrared vibrational intensities found for C6H6, C6D6 and C6H5D in the liquid phase, motivated in part by the quite marked intensity differences between the fundamentals Of C6H6 and C6D6 in the liquid, and between corresponding vibrations in the liquid and gas phases. The analysis is carried out under the harmonic approximation and results from a determination of the force field for liquid C6H6, C6D6 and C6H5D. The force constants for the liquid-phase are presented and compared to those in the literature for the gas-phase. Previously reported experimental intensities are used along with the eigenvectors of the force field analysis to determine the dipole moment derivatives with respect to symmetry and internal coordinates. The dipole moment derivatives with respect to internal coordinates obtained are partial derivative mu/partial derivative s = 0.38 +/- 0.02 Debye angstrom(-1), partial derivative mu/partial derivative t = 0.24 +/- 0.01, partial derivative mu/partial derivative beta = 0.26 +/- 0.01, and partial derivative mu/partial derivative gamma = 0.64 +/- 0.03 Debye angstrom(-1). There is very little difference between the dipole moment derivatives with respect to internal coordinates obtained from non-linear least squares fitting of the two D-6h isotopomers and those obtained from non-linear least squares fitting of the three isotopomers. The results show that there is significant intensity sharing in the CH stretch region Of C6H5D between the fundamental and combination bands. (c) 2005 Elsevier B.V. All rights reserved.
机译：本文介绍了对液相中C6H6，C6D6和C6H5D的红外振动强度的分析，其部分原因是液体中C6H6和C6D6的基本原理之间存在明显的强度差，以及液体中相应的振动与气相。该分析是在谐波近似下进行的，并且是通过确定液体C6H6，C6D6和C6H5D的力场得出的。给出了液相的力常数，并将其与气相中的文献中的常数进行了比较。先前报告的实验强度与力场分析的特征向量一起使用，以确定相对于对称性和内部坐标的偶极矩导数。相对于内部坐标获得的偶极矩导数为偏导数mu /偏导数s = 0.38 +/- 0.02德拜埃（-1），偏导数mu /偏导数t = 0.24 +/- 0.01，偏导数mu /偏导数β导数= 0.26 +/- 0.01，偏导数mu /偏导数γ= 0.64 +/- 0.03德拜埃（-1）。从两个D-6h异构体的非线性最小二乘拟合获得的内坐标与从三个异构体的非线性最小二乘拟合获得的内坐标之间，偶极矩导数之间的差异很小。结果表明，C6H5D的CH拉伸区在基带和组合带之间存在明显的强度共享。 （c）2005 Elsevier B.V.保留所有权利。

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