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Related Concept Videos

Electronic Structure of Atoms02:28

Electronic Structure of Atoms


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 numbers:  n, l, ml, and...
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Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra. Schrödinger...
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In some cases, there are seemingly more than one valid Lewis structures for molecules and polyatomic ions. The concept of formal charges can be used to help predict the most appropriate Lewis structure when more than one reasonable structure exists.
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Electron Behavior

Electrons are negatively charged subatomic particles attracted to and orbit around the positively-charged nucleus of an atom. They reside in spaces associated with energy levels called shells and are further organized into subshells and orbitals within each shell.
Electrons Orbit the Nucleus
Electrons are found in specific locations outside of the nucleus. The shell in which an electron resides indicates the general energy level of the electron: those closer to the nucleus have less energy,...
Electron Behavior00:54

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Electrons are negatively charged subatomic particles that are attracted to an orbit around the positively-charged nucleus of an atom. They reside in locations that are associated with energy levels called shells and are further organized into sub-shells and orbitals within each shell.Electrons Orbit the NucleusElectrons are found in specific locations outside of the nucleus. The shell in which an electron resides indicates the general energy level of the electron: those closer to the nucleus...
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Published on: May 27, 2020

Semiclassical neutral atom as a reference system in density functional theory.

Lucian A Constantin1, E Fabiano, S Laricchia

  • 1Istituto Italiano di Tecnologia, Center for Biomolecular Nanotechnologies, Arnesano, Italy.

Physical Review Letters
|June 4, 2011
PubMed
Summary
This summary is machine-generated.

Researchers developed accurate generalized gradient approximations (GGAs) for atomic energies using semiclassical neutral atom expansions. These new GGAs improve molecular and solid-state calculations, advancing density functional theory without empiricism.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Materials Science

Background:

  • Density Functional Theory (DFT) relies on approximations for complex electronic interactions.
  • Generalized Gradient Approximations (GGAs) are widely used but have limitations.
  • Accurate kinetic and exchange-correlation energy functionals are crucial for DFT.

Purpose of the Study:

  • To develop novel, non-empirical GGAs for exchange-correlation and kinetic energies.
  • To utilize semiclassical neutral atom expansions as a reference system.
  • To improve the accuracy of DFT calculations for various systems.

Main Methods:

  • Derivation of asymptotic functionals from semiclassical neutral atom expansions.
  • Application and testing of these functionals in molecular and solid-state systems.
  • Evaluation against existing state-of-the-art GGAs.

Main Results:

  • Developed highly accurate, non-empirical GGAs for exchange-correlation and kinetic energies.
  • Demonstrated superior performance in molecular systems compared to current GGAs.
  • Showcased effectiveness in solid-state calculations and frozen density embedding.
  • Provided evidence supporting the conjointness conjecture for atomic energies.

Conclusions:

  • The proposed asymptotic functionals represent a significant advancement in DFT.
  • Non-empirical construction from fundamental principles yields highly accurate results.
  • These functionals offer a robust alternative for various computational chemistry and physics applications.