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The Aufbau Principle and Hund's Rule03:02

The Aufbau Principle and Hund's Rule

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 subshell of...
Electron Behavior00:54

Electron Behavior

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...
Electron Behavior01:09

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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,...
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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...
Lewis Structures of Molecular Compounds and Polyatomic Ions02:54

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To draw Lewis structures for complicated molecules and molecular ions, it is helpful to follow a step-by-step procedure as outlined:
Electron Configurations02:46

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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).
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

Does the hydrated electron occupy a cavity?

Ross E Larsen1, William J Glover, Benjamin J Schwartz

  • 1Department of Chemistry and Biochemistry, University of California, Los Angeles, Los Angeles, CA 90095-1569, USA. Ross.Larsen@nrel.gov

Science (New York, N.Y.)
|July 3, 2010
PubMed
Summary
This summary is machine-generated.

The hydrated electron, long thought to be in a water cavity, actually exists in a region of increased water density. This finding challenges decades of research and redefines the electron's interaction with water.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Quantum Mechanics

Background:

  • The hydrated electron is a fundamental species in aqueous chemistry.
  • Previous models proposed the hydrated electron resides within a quasispherical cavity in liquid water.
  • This cavity model has guided understanding of its properties for over 40 years.

Purpose of the Study:

  • To investigate the structure and dynamics of the hydrated electron using advanced computational methods.
  • To challenge the established cavity model with new theoretical insights.
  • To accurately simulate the electron-water interaction, including previously omitted features.

Main Methods:

  • Simulated the electronic structure and dynamics of the hydrated electron.
  • Employed a rigorously derived pseudopotential to model electron-water interactions.
  • Incorporated attractive oxygen and repulsive hydrogen features in the pseudopotential, improving upon prior models.

Main Results:

  • The hydrated electron was found to occupy a region of enhanced water density, approximately 1 nanometer in diameter, rather than a cavity.
  • Calculated ground-state absorption spectrum closely matched experimental data.
  • Simulated excited-state spectral dynamics after photoexcitation showed excellent agreement with experimental observations.

Conclusions:

  • The established cavity model for the hydrated electron is inaccurate.
  • The new model, with the electron in an enhanced density region, accurately predicts spectral properties.
  • The relaxation pathway involves rapid internal conversion followed by slow ground-state cooling, contrasting with cavity model predictions.