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首页> 外文期刊>Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy >Molecular structure and vibrational Raman and infrared spectra of bromochlorofluoromethane and its silicon and germanium analogs: quantum-mechanical DFT and MP2 calculations
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Molecular structure and vibrational Raman and infrared spectra of bromochlorofluoromethane and its silicon and germanium analogs: quantum-mechanical DFT and MP2 calculations

机译：溴氯氟甲烷及其硅和锗类似物的分子结构和振动拉曼光谱及红外光谱：量子力学DFT和MP2计算

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DFT(B3LYP) and MP2 calculations with the 6-311G(2d, 2p)-type basis set have been carried out for the prediction of molecular parameters (bond distances, bond angles, rotational constants, and dipole moments) and vibrational Raman and infrared spectra (harmonic wavenumbers, absolute intensities, Raman scattering activities, and depolarization ratios) of bromochlorofluoromethane (HCBrClF) and its silicon and germanium analogs (HSiBrClF and HGeBrClF). The predicted geometry and vibrational Raman and inftared spectra of HCBrClF agree well with the available experimental data for this molecule and their deuterated derivatives. This agreement allows one to believe that the predicted molecular parameters and vibrational spectra of HSiBrClF, HGeBrClF, and their deuterated derivatives will guide their future experimental studies. (C) 2000 Elsevier Science B.V. All rights reserved. [References: 26]
机译：使用6-311G（2d，2p）型基础集进行了DFT（B3LYP）和MP2计算，以预测分子参数（键距，键角，旋转常数和偶极矩）以及振动拉曼光谱和红外光谱溴氯氟甲烷（HCBrClF）及其硅和锗类似物（HSiBrClF和HGeBrClF）的光谱（谐波数，绝对强度，拉曼散射活性和去极化比）。 HCBrClF的预测几何形状和振动拉曼光谱及谱图与该分子及其氘代衍生物的可用实验数据非常吻合。这一协议使人们相信，HSiBrClF，HGeBrClF及其氘代衍生物的预测分子参数和振动光谱将指导其未来的实验研究。 （C）2000 Elsevier Science B.V.保留所有权利。 [参考：26]

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