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Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−
06:53

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Published on: July 27, 2018

Radial integrals for the magnetic form factor of 5d transition elements.

Kohjiro Kobayashi1, Tatsuya Nagao, Masahisa Ito

  • 1Advanced Technology Research Center, Gunma University, Kiryu, Gunma 376-8515, Japan. kkobayashi@atec.gunma-u.ac.jp

Acta Crystallographica. Section A, Foundations of Crystallography
|August 17, 2011
PubMed
Summary

This study calculates radial integrals for 5d transition metals using pseudo-relativistic Hartree-Fock methods. The results provide fitted coefficients for interpreting magnetic form factor measurements.

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Area of Science:

  • Atomic Physics
  • Computational Chemistry
  • Solid State Physics

Background:

  • Accurate calculation of radial integrals is crucial for understanding electronic structures.
  • Magnetic form factor measurements provide insights into electron distribution in materials.
  • Previous methods may lack the precision needed for 5d transition metals.

Purpose of the Study:

  • To compute radial integrals, j(L) for L=0, 2, 4, for 5d electrons in transition metals.
  • To develop a parameterized form of these integrals for practical applications.
  • To aid in the interpretation of experimental magnetic form factor data.

Main Methods:

  • Utilized pseudo-relativistic Hartree-Fock (HF) method.
  • Employed radial wavefunctions generated by the Cowan program.
  • Fitted the calculated radial integrals to Gaussian analytical expressions.

Main Results:

  • Computed radial integrals j(L) for specific electronic configurations.
  • Obtained fitted coefficients for Gaussian expressions with four exponential terms.
  • Tabulated these coefficients for ease of use.

Conclusions:

  • The calculated and fitted radial integrals offer a valuable resource.
  • This work facilitates the interpretation of magnetic form factor measurements for 5d transition metals.
  • The provided table serves as a practical tool for researchers in the field.