Imaging the Electron Density in the Highest Occupied Molecular Orbital of Glycine
Imaging the Electron Density in the Highest Occupied Molecular Orbital of Glycine
复制标题
DOI：
10.1126/science.270.5237.786
复制
发表时间：
1995-11
期刊：
影响因子：
56.9
通讯作者：
Y. Zheng;J. Neville;C. E. Brion
中科院分区：
文献类型：
--
作者：
Y. Zheng;J. Neville;C. E. Brion
氨基酸甘氨酸最高占据分子轨道（HOMO）的球平均电子密度分布已通过多通道电子动量谱测定。将测量的 HOMO 电子动量分布与八个预测的稳定构象异构体的玻尔兹曼加权和的近 Hartree-Fock 极限和密度泛函理论 (DFT) 计算进行比较表明，必须包括电子相关效应，以便充分重现甘氨酸的实验结果。使用 Becke-Perdew 梯度校正交换相关函数确定的最佳拟合 DFT 计算用于生成定向甘氨酸构象异构体的 HOMO 电子密度图。结果显示了最稳定的构象异构体。
The spherically averaged electron density distribution of the highest occupied molecular orbital (HOMO) for the amino acid glycine has been determined by multichannel electron momentum spectroscopy. Comparison of the measured HOMO electron momentum distribution with near-Hartree-Fock limit and density functional theory (DFT) calculations for the Boltzmann-weighted sum of the eight predicted stable conformers indicates that electron correlation effects must be included in order to adequately reproduce the experimental results for glycine. The best-fitting DFT calculation determined with the Becke-Perdew gradient-corrected exchange-correlation functional was used to generate HOMO electron density maps for oriented glycine conformers. The result is shown for the most stable conformer.