Refinement of X-ray and electron diffraction crystal structures using analytical Fourier transforms of Slater-type atomic wavefunctions in Olex2.

ABSTRACT: An implementation of Slater-type spherical scattering factors for X-ray and electron diffraction for elements in the range Z = 1-103 is presented within the software Olex2. Both high- and low-angle Fourier behaviour of atomic electron density and electrostatic potential can thus be addressed, in contrast to the limited flexibility of the four Gaussian plus constant descriptions which are currently the most widely used method for calculating atomic scattering factors during refinement. The implementation presented here accommodates the increasing complexity of the electronic structure of heavier elements by using complete atomic wavefunctions without any interpolation between precalculated tables or intermediate fitting functions. Atomic wavefunctions for singly charged ions a

SUBMITTER: Kleemiss F 

PROVIDER: S-EPMC10840308 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature