IIMCB, Trojdena 4, 02-109 Warsaw, Poland; Polish Academy of Sciences, IBB, Pawinskiego 5a, 02-106 Warsaw, Poland.
Structure. 2024 May 2;32(5):630-643.e6. doi: 10.1016/j.str.2024.01.015. Epub 2024 Feb 26.
X-rays, electrons, and neutrons probe different properties of matter. X-rays feel electron density (ED). Electrons sense the electrostatic potential (ESP) of electrons and nuclei. Neutrons are sensitive to nuclear coherent scattering length (NCSL). While NCSL maps are widely understood to be different, ED and ESP maps are tacitly assumed to be similar. Here, I show that the belief in ED and ESP map equivalence is mistaken, but contains a grain of truth. Using density functional theory (DFT), the Bethe-Mott (BM) relation, and the Thomas-Fermi (TF) and Cromer-Mann (CM) atomic models, I show that ED and ESP maps are indeed more similar to each other than to NCSL maps. Nevertheless, peak and integrated map values depend differently on the atomic order number and on the contributions from electrons in the inner and outer CM shells. ED and ESP maps also differ in the sign and relative magnitude of excess charge effects.
X 射线、电子和中子探测物质的不同性质。X 射线感受电子密度（ED）。电子感知电子和核的静电势（ESP）。中子对核相干散射长度（NCSL）敏感。虽然 NCSL 图谱被广泛认为是不同的，但 ED 和 ESP 图谱被默认为是相似的。在这里，我表明，对 ED 和 ESP 图谱等价性的信念是错误的，但其中包含了一点真相。我使用密度泛函理论（DFT）、Bethe-Mott（BM）关系以及 Thomas-Fermi（TF）和 Cromer-Mann（CM）原子模型，表明 ED 和 ESP 图谱彼此之间确实比与 NCSL 图谱更相似。然而，峰和积分图谱值的差异取决于原子的原子序数以及来自内和外 CM 壳层电子的贡献。ED 和 ESP 图谱在过剩电荷效应的符号和相对大小上也存在差异。
