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The difference between the calculated and experimentally measured masses is known as the mass defect of the atom. In the case of helium-4, the mass defect indicates a “loss” in mass of 4.0331 amu – 4.0026 amu = 0.0305 amu. The loss in mass accompanying the formation of an atom from protons, neutrons, and electrons is due to the conversion of that mass into energy that is evolved as the atom forms. The nuclear binding energy is the energy produced when the atoms’ nucleons are bound together;...
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Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−
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Published on: July 27, 2018

Atomic correlation energy from the electron density at the nucleus.

Shubin Liu1, Robert G Parr

  • 1The Renaissance Computing Institute (RENCI), University of North Carolina, Chapel Hill, North Carolina 27599-3455, USA. shubin@email.unc.edu

The Journal of Physical Chemistry. A
|August 19, 2007
PubMed
Summary

Empirical formulas accurately represent atomic correlation energies. These formulas, using electron density at the nucleus and atomic number, are effective for atoms and ions.

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Area of Science:

  • Quantum Chemistry
  • Atomic Physics

Background:

  • Atomic correlation energy is crucial for understanding atomic structure and behavior.
  • Accurate calculation of correlation energy components (kinetic and potential) is computationally demanding.

Purpose of the Study:

  • To develop and validate simple empirical formulas for atomic correlation energies.
  • To investigate the relationship between correlation energies and fundamental atomic properties.

Main Methods:

  • Utilized empirical formulas of the form CNrho(0)Z(-gamma).
  • Analyzed ground-state correlation energies, kinetic, and potential energy components.
  • Applied formulas to neutral atoms, singly charged positive ions, and isoelectronic series.

Main Results:

  • Empirical formulas demonstrated good representation of atomic correlation energies.
  • Constants C and gamma showed invariance across different atomic sets.
  • Formulas were tested on 315 atomic species, including atoms and ions.

Conclusions:

  • Empirical formulas provide a reliable and efficient method for estimating atomic correlation energies.
  • The proposed formulas offer insights into the scaling of atomic energies with nuclear charge and electron density.