Revisited Relativistic Dirac-Hartree-Fock X-ray Scattering Factors for Neutral Atoms with Z = 2 – 118, and Chemically-Relevant Ions: All Cations, Selected Monovalent Anions, and the Excited (Valence) States of Carbon & Silicon.
Revisited Relativistic Dirac-Hartree-Fock X-ray Scattering Factors for Neutral Atoms with Z = 2 – 118, and Chemically-Relevant Ions: All Cations, Selected Monovalent Anions, and the Excited (Valence) States of Carbon & Silicon.
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Date
2022
Authors
Shiroye, Olukayode oloyede
Journal Title
Journal ISSN
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Publisher
Middle Tennessee State University
Abstract
This is a two-article dissertation structure which comprises of four chapters. Chapter one gives the
general overview of the research interest, motivation and identified gaps in the literature. The
chapter two and three compose of the first and second papers submitted for publication
respectively. Chapter four discussed the conclusion drawn on the results obtained from the
research and how this result compares to previous studies on X-ray scattering factor calculation.
For this dissertation, two papers have been submitted for publications on revisited relativistic
Dirac-Hartree-Fock X-ray scattering factor for neutral atoms with Z = 2 – 118 (He – Og) and
Chemically-Relevant Ions: All Cations, Selected Monovalent Anions, and the Excited (Valence) States of
Carbon & Silicon. The X-ray scattering factor calculation used the recently developed DBSR_HF
program [Zatsarinny & Froese Fischer (2016). Comput. Phys. Comm. 202, 287 – 303] to calculate
the fully relativistic Dirac-Hartree-Fock ground-state wavefunctions for all atoms with Z = 2 – 118
(He – Og) and 318 chemically relevant ions. The calculations use the extended average level
scheme and include both the Breit interaction correction to the electronic motion due to magnetic
and retardation effects, and the Fermi distribution function for the description of the nuclear charge
density.
Using the total and orbital (spinor) energies, charge density maxima, atomic mean radii and means
spherical radii (Guerra et al., 2017) for the neutral atoms and total electronic & ionization energies
for ions, adequate comparison have been made between the results obtained and several previous
studies. A newly developed Fortran program SF was used for a precise integration of the X-ray
scattering factors by employing the DBSR_HF’s B-spline representation of the relativistic oneelectron orbitals. Interpolation of the obtained X-ray scattering factor has also been done in the
v
0 ≤ sin ? /? ≤ 2 Å
−1
and 2 ≤ sin ? /? ≤ 6 Å
−1
ranges using the recommended analytical
functions for a four-term and five-term expansions.
The X-ray scattering factor values obtained from the uniform treatments of the all the species seem
to represent an excellent compromise among all the previous studies and should be a good
replacement for values in Volume C of the 2006 edition of International Table for Crystallography
(Maslen, Fox & O’Keefe, 2006).
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Keywords
Computational chemistry