Recently, a new method was proposed for evaluating the electrostatic potential in crystalline solids from X-ray diffraction data. It is based on the electron charge density, which is analyzed by using the maximum entropy method (MEM) and Ewald's technique. The algorithm is almost parameter-free, and the electrostatic potential can be evaluated even by those with little or no experience. In this article, the method is reviewed briefly, and an application to a typical ionic crystal, NaCl, is introduced.
- Electrostatic potential
- X-ray diffraction