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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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Van der Waals Equation01:10

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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.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...
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Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

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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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Molecular Orbital Theory I

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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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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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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Universal Pairwise Interatomic van der Waals Potentials Based on Quantum Drude Oscillators.

Almaz Khabibrakhmanov1, Dmitry V Fedorov1, Alexandre Tkatchenko1

  • 1Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg.

Journal of Chemical Theory and Computation
|October 24, 2023
PubMed
Summary
This summary is machine-generated.

This study introduces a new quantum-mechanical van der Waals (vdW) potential, the vdW-QDO, using only two atomic properties. This universal potential accurately predicts vdW interactions in various molecular systems, improving computational chemistry methods.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Van der Waals (vdW) forces are crucial for molecular systems but are often poorly represented by empirical force fields like Lennard-Jones potentials.
  • Existing methods lack predictive power for accurate vdW interactions, hindering computational studies of molecular behavior.

Purpose of the Study:

  • To develop a universal, quantum-mechanically derived van der Waals (vdW) potential.
  • To improve the accuracy of computational methods for molecular systems by providing a more reliable description of vdW forces.

Main Methods:

  • Developed a universal parameterization of a quantum-mechanical vdW potential based on the quantum Drude oscillator (QDO) model.
  • Utilized two free-atom properties: static dipole polarizability (α1) and dipole-dipole C6 dispersion coefficient.
  • Employed scaling laws for equilibrium distance and binding energy, alongside the microscopic law of corresponding states.

Main Results:

  • The vdW-QDO potential accurately predicts vdW binding energy curves, validated against ab initio calculations for noble-gas dimers.
  • The potential exhibits correct asymptotic behavior at zero and infinite distances.
  • A damped vdW-QDO model accurately describes interactions in group II element dimers and predicts dispersion energies for molecular systems.

Conclusions:

  • The vdW-QDO potential offers a significant advancement in constructing universal vdW potentials.
  • This model provides accurate dispersion energies for molecular systems, benefiting computational studies.
  • The approach enhances the predictive power of computational methods for (bio)molecular systems.