Hirshfeld atom refinement and dynamical refinement of hexagonal ice structure from electron diffraction data.

ABSTRACT: Reaching beyond the commonly used spherical atomic electron density model allows one to greatly improve the accuracy of hydrogen atom structural parameters derived from X-ray data. However, the effects of atomic asphericity are less explored for electron diffraction data. In this work, Hirshfeld atom refinement (HAR), a method that uses an accurate description of electron density by quantum mechanical calculation for a system of interest, was applied for the first time to the kinematical refinement of electron diffraction data. This approach was applied here to derive the structure of ordinary hexagonal ice (I_h). The effect of introducing HAR is much less noticeable than in the case of X-ray refinement and it is largely overshadowed by dynamical scattering effects. It led to onl

SUBMITTER: Chodkiewicz ML 

PROVIDER: S-EPMC11364029 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature