THE DIRECT METHODS OF X-RAY CRYSTALLOGRAPHY
THE DIRECT METHODS OF X-RAY CRYSTALLOGRAPHY
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DOI：
10.1126/science.233.4760.178
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发表时间：
1986-07-11
期刊：
影响因子：
56.9
通讯作者：
HAUPTMAN, H
中科院分区：
文献类型：
--
作者：
HAUPTMAN, H
晶体中的电子密度函数ρ（r）决定了它的衍射图样，也就是说，它的X射线衍射最大值的大小和相位，反之亦然。然而，如果像通常的情况那样，从衍射实验中只能得到量值，那么密度函数ρ（r）就不能恢复。如果调用先前的结构知识，通常是晶体是由已知原子序数的离散原子组成的，那么观察到的量值通常足以确定原子的位置，即晶体结构。
The electron density function ρ(r) in a crystal determines its diffraction pattern, that is, both the magnitudes and phases of its x-ray diffraction maxima, and conversely. If, however, as is always the case, only magnitudes are available from the diffraction experiment, then the density function ρ(r) cannot be recovered. If one invokes prior structural knowledge, usually that the crystal is composed of discrete atoms of known atomic numbers, then the observed magnitudes are, in general, sufficient to determine the positions of the atoms, that is, the crystal structure.