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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Quantum Theory Atoms in Molecules Charge-Charge Flux-Dipole Flux Models for the Infrared Intensities of Benzene and Hexafluorobenzene
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Quantum Theory Atoms in Molecules Charge-Charge Flux-Dipole Flux Models for the Infrared Intensities of Benzene and Hexafluorobenzene

机译：苯和六氟苯的红外强度的分子电荷-电荷通量-偶极子通量模型中的量子理论原子

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摘要

The infrared fundamental intensities of benzene and hexafluorobenzene have been calculated at the MP2/6_311++G(3d,3p) level. The theoretical values are in excellent agreement with the averaged experimental C_6H_6 results having a rms error of 15.3 km mol~(-1). However, the theory badly underestimates the CF stretching and ring deformation intensities of C_6F_6 having an overall rms error of 141 km mol~(-1). The theoretical results confirm the dipole moment derivative signs previously attributed on the basis of the comparison of C_6H_6 and C_6D_6 derivatives and semiempirical molecular orbital results. A quantum theory atoms in molecules charge-charge flux-dipole flux interpretation of the theoretical results shows that electronic density changes for out-of-plane vibrations can be explained using a simple bond moment-rehybridization moment model proposed many years ago. However, these changes were found to be much more complicated for the in-plane vibrations involving important charge flux and dipole flux contributions for both molecules as well as contributions from the displacement of equilibrium atomic charges for hexafluorobenzene.
机译：苯和六氟苯的红外基本强度已在MP2 / 6_311 ++ G（3d，3p）水平下计算。理论值与平均实验C_6H_6结果具有15.3 km mol〜（-1）的均方根误差，非常吻合。但是，该理论严重低估了C_6F_6的CF拉伸和环变形强度，其均方根误差为141 km mol〜（-1）。理论结果证实了先前根据C_6H_6和C_6D_6导数的比较以及半经验分子轨道结果得出的偶极矩导数符号。量子理论中的分子电荷-电荷通量-偶极子通量的分子理论结果的解释表明，平面外振动的电子密度变化可以使用许多年前提出的简单键合矩-再混合矩模型来解释。然而，对于涉及两个分子的重要电荷通量和偶极子通量贡献以及六氟苯平衡原子电荷位移的贡献的平面内振动，发现这些变化要复杂得多。

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