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一段关于奈韦拉平的运用DFT方法分析其分子结构相关的英文翻译
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DFT employed the B3LYP keyword, which invokes Becke's three-parameter hybrid method [9] using the correlation function of Lee et al. [10]. The optimized structural parameter was used in the vibrational frequency calculations at RHF and DFT levels to characterize all stationary points as minima. Then, vibrationally averaged nuclear positions of neviraprine were used for harmonic vibrational frequency calculations resulting in IR intensities and Raman depolarization ratios. Finally, the calculated normal mode vibrational fre- quencies provide thermodynamic properties by way of statistical mechanics. Besides, zero-point vibrational energy was also calculated in the present work. Our interest here is in the comparison of different methods (RHF and DFT) to describe the electron distribution in nevirapine as broadly as possible and to assess the sensitivity of the calculated charges to change the choice of quantum chemical method. After scaling, the computed wavenumbers are in good agreement with the observed wavenumbers. The optimized and crystal geometries' agreement sug- gests that the crystal field is not intense enough to split the bands in the irreducible representation components predicted by the group theory. |
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