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Related Concept Videos

Van der Waals Interactions01:24

Van der Waals Interactions

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Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
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Density is an important characteristic of substances, crucial in determining whether an object sinks or floats in a fluid. Its SI unit is kg/m3, and its cgs unit is g/cm3. The density of an object helps in identifying its composition, and also reveals information about the phase of the matter and its substructure. The densities of liquids and solids are roughly comparable, consistent with the fact that their atoms are in close contact. However, gases have much lower densities than liquids and...
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The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
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Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws.
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Crystal Field Theory
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An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:
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Density-related properties from self-interaction corrected density functional theory calculations.

Kushantha P K Withanage1, Puskar Bhattarai2, Juan E Peralta1

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The Journal of Chemical Physics
|January 15, 2021
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Summary
This summary is machine-generated.

Perdew-Zunger self-interaction correction (PZ-SIC) improves density functional calculations but often over-corrects. This study explores new interior scaling methods to refine PZ-SIC, enhancing accuracy for molecular dipole moments and atomic polarizabilities.

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Area of Science:

  • Quantum Chemistry
  • Computational Materials Science

Background:

  • Standard density functional approximations suffer from unphysical electron self-interaction.
  • The Perdew-Zunger self-interaction correction (PZ-SIC) mitigates this but often leads to over-correction of calculated properties.

Purpose of the Study:

  • To investigate and compare various interior scaling approaches for PZ-SIC.
  • To address the over-correction issue in PZ-SIC for improved accuracy in electronic structure calculations.

Main Methods:

  • Implementation and evaluation of local, or interior, scaling methods for PZ-SIC.
  • Comparison of different interior scaling strategies based on charge density characteristics.
  • Assessment of performance for molecular dipole moments and atomic polarizabilities.

Main Results:

  • Interior scaling methods offer a promising avenue to correct PZ-SIC over-corrections.
  • The performance of interior scaling depends on the specific implementation and the nature of the charge density.
  • Evaluated approaches show varying degrees of success in improving calculated properties.

Conclusions:

  • Local scaling PZ-SIC methods can restore properties of the exact functional that are broken in standard PZ-SIC.
  • Further research into optimal interior scaling functions is warranted for accurate electronic property predictions.