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Related Concept Videos

Atomic Orbitals02:44

Atomic Orbitals

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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.
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Electron Orbital Model01:18

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Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
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Electron Configurations02:46

Electron Configurations

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Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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The Aufbau Principle and Hund's Rule03:02

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To determine the electron configuration for any particular atom, we can build the structures in the order of atomic numbers. Beginning with hydrogen, and continuing across the periods of the periodic table, we add one proton at a time to the nucleus and one electron to the proper subshell until we have described the electron configurations of all the elements. This procedure is called the aufbau principle, from the German word aufbau (“to build up”). Each added electron occupies the...
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The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

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In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Atoms in Generalized Orbital Configurations: Towards Atom-Dedicated Density Functionals.

Ana Maria Toader1, Maria Cristina Buta1, Dan Maftei2

  • 1Institute of Physical Chemistry, Splaiul Independentei 202, 060021 Bucharest, Romania.

International Journal of Molecular Sciences
|November 30, 2019
PubMed
Summary
This summary is machine-generated.

Researchers developed a formula for atomic bodies with generalized shell occupations. This work analyzes radial distribution in exchange energy, suggesting new density functionals for atomic electronic structures.

Keywords:
Slater–Condon parametersatomic basis setsatomic electronic structuredensity functional theory (DFT)exchange energy

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Area of Science:

  • Atomic Physics
  • Quantum Chemistry
  • Computational Chemistry

Background:

  • Accurate modeling of atomic electronic structure is crucial for understanding chemical properties.
  • Existing density functional theories often struggle with the nuances of atomic electron distributions.
  • Generalized shell occupations offer a more flexible framework for describing atomic systems.

Purpose of the Study:

  • To derive a practical formula for atomic bodies considering generalized shell occupations.
  • To investigate the radial distribution of exchange energy within atoms.
  • To propose novel density functionals tailored for atomic electronic structures.

Main Methods:

  • Development of a new formula for atomic bodies with generalized shell occupations.
  • Detailed analysis of the radial distribution of exchange energy.
  • Exploitation of the intrinsic spherical symmetry of atomic systems.

Main Results:

  • A practical formula for atomic bodies with generalized shell occupations has been derived.
  • The analysis revealed specific characteristics of radial distribution in exchange energy.
  • Insights were gained into the electronic structure of atoms.

Conclusions:

  • The derived formula provides a new tool for studying atomic electronic structure.
  • The findings suggest avenues for developing advanced density functionals.
  • Exploiting spherical symmetry is key to improving atomic structure calculations.