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Atomic Radii and Effective Nuclear Charge03:08

Atomic Radii and Effective Nuclear Charge

The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
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Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Atomic Orbitals02:44

Atomic Orbitals

An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
Hybridization of Atomic Orbitals I03:24

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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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Related Experiment Video

Updated: May 22, 2026

U2O5 Film Preparation via UO2 Deposition by Direct Current Sputtering and Successive Oxidation and Reduction with Atomic Oxygen and Atomic Hydrogen
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Classical interatomic potential for orthorhombic uranium.

Yangzhong Li1, Tzu-Ray Shan, Tao Liang

  • 1Department of Materials Science and Engineering, University of Florida, Gainesville, FL 32611-6400, USA.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|May 12, 2012
PubMed
Summary
This summary is machine-generated.

A new interatomic potential for uranium metal was developed using the charge optimized many body (COMB) method. This potential accurately predicts uranium

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Area of Science:

  • Materials Science
  • Computational Physics
  • Nuclear Engineering

Background:

  • Accurate interatomic potentials are crucial for simulating material properties.
  • Uranium metal exhibits complex behavior requiring precise modeling.

Purpose of the Study:

  • To develop and validate a classical interatomic potential for uranium metal.
  • To enable reliable simulations of uranium's mechanical and thermal properties.

Main Methods:

  • Utilized the charge optimized many body (COMB) formalism.
  • Fitted the potential using experimental data and density functional theory (DFT) calculations.
  • Employed molecular dynamics (MD) simulations for validation.

Main Results:

  • The potential correctly identifies orthorhombic α-U as the ground state.
  • Achieved good agreement with experimental data for lattice parameters and elastic constants.
  • MD simulations accurately reproduced thermal expansion anisotropy and temperature-dependent nearest neighbor distances.

Conclusions:

  • The developed COMB potential provides a reliable tool for simulating uranium metal.
  • This potential advances the understanding of uranium's fundamental material properties.