| 查看: 239 | 回复: 0 | ||
[求助]
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
|
|
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. |
回复此楼» 猜你喜欢
基金委咋了？2026年的指南还没有出来？
已经有5人回复
-
国自然申请面上模板最新2026版出了吗？
已经有17人回复
-
纳米粒子粒径的测量
已经有8人回复
-
疑惑？
已经有5人回复
-
计算机、0854电子信息（085401-058412）调剂
已经有5人回复
-
Materials Today Chemistry审稿周期
已经有5人回复
-
溴的反应液脱色
已经有7人回复
-
推荐一本书
已经有12人回复
-
基金申报
已经有4人回复
-
常年博士招收(双一流，工科)
已经有4人回复