Revisited relativistic Dirac – Hartree – Fock X-ray scattering factors. II. Chemically relevant cations and selected monovalent anions for atoms with Z = 3 – 112

The previously described approach for determination of the relativistic atomic X-ray scattering factors (XRSFs) at the Dirac – Hartree – Fock level [Olukayode et al. (2023). Acta Cryst. A79, 59 – 79] has been used to evaluate the XRSFs for a total of 318 species including all chemically relevant cations [Greenwood& Earnshaw (1997). Chemistry of the Elements], six monovalent anions (O − , F − , Cl − , Br − , I − , At − ), the ns1np3 excited (valence) states of carbon and silicon, and several exotic cations (Db5+, Sg6+, Bh7+, Hs8+ and Cn2+) for which the chemical compounds have been recently identified, thus significantly extending the coverage relative to all the earlier studies. Unlike the data currently recommended by the International Union of Crystallography (IUCr) [Maslen et al. (2006). International Tables for Crystallography, Vol. C, Section 6.1.1, pp. 554 – 589], which originate from different levels of theory including the non-relativistic Hartree – Fock and correlated methods, as well as the relativistic Dirac – Slater calculations, the re-determined XRSFs come from a uniform treatment of all species within the same relativistic B-spline Dirac – Hartree – Fock approach [Zatsarinny& Froese Fischer (2016). Comput. Phys. Comm. 202, 287 – 303] that includes the Breit interaction correction and the Fermi nuclear charge density model. While it was not possible to compare the quality of the generated wavefunctions with that from the previous st...
Source: Acta Crystallographica Section A - Category: Chemistry Authors: Tags: relativistic X-ray scattering factors for ions relativistic Dirac – Hartree Fock interpolation of X-ray scattering factors research papers Source Type: research