论文标题
氨基酸分子中的电子手性
Electron Chirality in Amino Acid Molecules
论文作者
论文摘要
我们评估了具有手性结构的分子的丙氨酸，丝氨酸和缬氨酸中的总电子手性。以前，已经认为，仅在相对论的四组分波函数的通常计算条件下计算仅由光元素组成的分子的总电子手性。在这项工作中，可以表明，如果将某些弥漫性函数添加到高斯基集中，则可以计算总电子手性。这是针对H $ _2 $ o $ _2 $分子证明的。通过将弥漫性高斯函数添加到基础集中，评估了L-丙氨酸，L-丝氨酸和L-缬氨酸的总电子手性。还表明，总电子手性是通过从每个轨道的大量贡献之间的取消来得出的，而激发和离子化状态的总电子手性预计将大得多。
We evaluated the total electron chirality in alanine, serine, and valine, which are molecules that have chiral structures. Previously, it has been considered that the total electron chirality of molecules composed of only light elements cannot be computed within usual computational conditions of relativistic four-component wave functions. In this work, it is shown that the total electron chirality can be calculated if some diffuse functions are added to Gaussian basis sets. This is demonstrated for the H$_2$O$_2$ molecule. By adding diffuse Gaussian functions to basis sets, the total electron chirality of L-alanine, L-serine, and L-valine are evaluated. It is also shown that the total electron chirality is derived by the cancellation between large contributions from each orbital, and the total electron chirality in excited and ionized states is expected to be much larger than that of the ground state.
