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Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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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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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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Molecular Orbital Energy Diagrams
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The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...
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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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Periodic Classification of the Elements

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The periodic table arranges atoms based on increasing atomic number so that elements with the same chemical properties recur periodically. When their electron configurations are added to the table, a periodic recurrence of similar electron configurations in the outer shells of these elements is observed. Because they are in the outer shells of an atom, valence electrons play the most important role in chemical reactions. The outer electrons have the highest energy of the electrons in an atom...
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Atomic Decompositions of Periodic Electronic-Structure Simulations.

Luna Zamok1, Janus J Eriksen1

  • 1DTU Chemistry, Technical University of Denmark, Kemitorvet Bldg. 206, 2800 Kgs., Lyngby 2800, Denmark.

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|December 24, 2024
PubMed
Summary
This summary is machine-generated.

We developed a new theory for partitioning simulations of periodic systems into atomic contributions using Kohn-Sham density functional theory. This method robustly reveals local electronic structure features and charge polarization. Keywords: density functional theory, electronic structure, charge polarization.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Solid-state physics

Background:

  • Accurate partitioning of electronic structure in periodic systems is crucial for understanding material properties.
  • Existing methods may struggle with robustness and intuitive interpretation of local features.

Purpose of the Study:

  • To present a novel theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions.
  • To improve the analysis of local features and charge polarization in electronic structures.

Main Methods:

  • The theory utilizes spatially localized linear combinations of crystalline Gaussian-type orbitals.
  • It enables a more robust and intuitive exposure of local features compared to basis function distribution methods.

Main Results:

  • Decomposed cohesive energies for molecular polymers and crystalline polymorphs were calculated.
  • The atomic properties derived from the theory align well with expected charge polarization.
  • This approach provides clearer interpretations than partial charges and Madelung energies alone.

Conclusions:

  • The new theory offers a robust and intuitive method for analyzing atomic contributions in periodic systems.
  • It enhances the understanding of charge polarization and local electronic structure.
  • This advancement is valuable for simulations in solid-state chemistry and physics.