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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Effects of wave function modifications on calculated C-F and C-C1 vibrational frequencies and infrared intensities of the dihaloethylenes
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Effects of wave function modifications on calculated C-F and C-C1 vibrational frequencies and infrared intensities of the dihaloethylenes

机译：波函数修改对二卤代乙烯的C-F和C-C1振动频率和红外强度的影响

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摘要

The C-F and C-C1 calculated stretching frequencies are shown to obey different factorial models. On average. M011er-Plesset 2 treatment lowers the C-F stretching frequencies by 100 cm~(-1) whereas it only lowers the C-C1 ones by 37 cm~(-1). Diffuse functions have negligible effects on these C-C1 frequencies but lower the C-F stretching values by 24 cm~(-1). However, inclusion of polarization functions in the basis set increases both the C-F and C-C1 stretching frequencies by 90 cm~(-1). The use of Maller-Plesset 2 treatment also lowers the bending frequencies and the inclusion of polarization functions increases them, although these effects are smaller than those for the stretching frequencies. The stretching and bending mode fundamental intensitiesof these dihaloethylenes all follow very different factorial models. Low dimensional principal component projections are shown to provide accurate representations of the agreement of the calculated frequencies and intensities with the experimental values. Wave function modifications leading to more accurate characteristic frequency values appear to be relatively insensitive to the vibration's symmetry or the molecular environment of the characteristic CF or CCI groups.
机译：计算出的C-F和C-C1拉伸频率服从不同的阶乘模型。一般。 M011er-Plesset 2处理可将C-F拉伸频率降低100 cm〜（-1），而仅将C-C1拉伸频率降低37 cm〜（-1）。扩散函数对这些C-C1频率的影响可忽略不计，但将C-F拉伸值降低了24 cm〜（-1）。但是，在基集中包含极化函数会使C-F和C-C1拉伸频率均增加90 cm〜（-1）。使用Maller-Plesset 2处理还可以降低弯曲频率，并且包含极化函数可以增加弯曲频率，尽管这些效果比拉伸频率要小。这些二卤代乙烯的拉伸和弯曲模式基本强度均遵循截然不同的阶乘模型。低维主成分投影显示可以准确表示所计算的频率和强度与实验值的一致性。导致更精确的特征频率值的波动函数修改似乎对特征CF或CCI基团的振动对称性或分子环境相对不敏感。

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