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Related Concept Videos

X-ray Crystallography02:18

X-ray Crystallography

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The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
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Structures of Solids02:22

Structures of Solids

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Solids in which the atoms, ions, or molecules are arranged in a definite repeating pattern are known as crystalline solids. Metals and ionic compounds typically form ordered, crystalline solids. A crystalline solid has a precise melting temperature because each atom or molecule of the same type is held in place with the same forces or energy. Amorphous solids or non-crystalline solids (or, sometimes, glasses) which lack an ordered internal structure and are randomly arranged. Substances that...
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Molecular and Ionic Solids02:54

Molecular and Ionic Solids

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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
Molecular Solids
Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
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The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

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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.
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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Metallic Solids02:37

Metallic Solids

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Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
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Updated: Oct 18, 2025

Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses

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Interacting Quantum Atoms Method for Crystalline Solids.

Daniel Menéndez Crespo1, Frank Richard Wagner1, Evelio Francisco2

  • 1Max-Planck-Institut für Chemische Physik fester Stoffe, 01187 Dresden, Germany.

The Journal of Physical Chemistry. A
|October 1, 2021
PubMed
Summary
This summary is machine-generated.

A new computational method, Interacting Quantum Atoms (IQA), is now available for analyzing crystal structures. This tool quantifies atomic energies and chemical bonding within crystals, offering physically meaningful insights into material properties.

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Area of Science:

  • Computational chemistry
  • Solid-state physics
  • Materials science

Background:

  • Accurate energy decomposition is crucial for understanding chemical bonding in crystalline solids.
  • Existing methods may lack the physical interpretability of energy components in real space.

Purpose of the Study:

  • To present a novel implementation of the Interacting Quantum Atoms (IQA) method tailored for crystalline systems.
  • To enable a physically meaningful, real-space energy decomposition of crystal energies.
  • To provide tools for quantifying intra-atomic and inter-atomic energies and electron populations.

Main Methods:

  • Implementation of the Interacting Quantum Atoms (IQA) method within a new software package, ChemInt.
  • Application of IQA to analyze energy components and electron populations in various crystal structures.
  • Testing the implementation on diverse molecular and crystalline systems.

Main Results:

  • Successful implementation of IQA for crystals, providing physically meaningful energy components.
  • The ChemInt package allows computation of intra-atomic and inter-atomic energies.
  • Electron population measures are obtained for quantitative chemical bond descriptions.

Conclusions:

  • The developed IQA implementation offers a robust tool for analyzing chemical bonding in crystals.
  • ChemInt provides valuable insights into the nature of interactions within crystalline materials.
  • The method is applicable to systems with diverse bonding characteristics.