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Van der Waals Interactions01:24

Van der Waals Interactions

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.Polar molecules have a partial positive charge on one end and a partial negative charge on the other end of the molecule,...
The Van der Waals Equation01:26

The Van der Waals Equation

The ideal gas law is based on two simplifying assumptions: first, that there are no intermolecular attractions between gas molecules, and second, that the volume occupied by the molecules themselves is negligible compared with the volume of the container. However, these assumptions don't hold up under all conditions - specifically, at high pressures and low temperatures, as gas tends to deviate from ideal gas behavior.The van der Waals equation is an enhanced version of the ideal gas law,...
Van der Waals Equation01:10

Van der Waals Equation

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...
Intermolecular Forces03:13

Intermolecular Forces

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 bonds, and dispersion...
Intermolecular Forces03:13

Intermolecular Forces

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 bonds, and dispersion...
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

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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Related Experiment Video

Updated: Jun 17, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

Van der Waals density functional from multipole dispersion interactions.

Neemias Alves de Lima1

  • 1Escola de Ciências e Tecnologia, Universidade Federal do Rio Grande do Norte, Caixa Postal 1524, CEP 59072-970 Natal, RN, Brazil. neemiaslima@ect.ufrn.br

The Journal of Chemical Physics
|January 19, 2010
PubMed
Summary
This summary is machine-generated.

We developed a new method to calculate van der Waals forces using high-order multipole dispersion interactions. This approach accurately predicts dispersion coefficients for various atoms, offering efficient algorithms for computational chemistry.

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Area of Science:

  • Computational chemistry
  • Quantum mechanics
  • Materials science

Background:

  • Accurate calculation of van der Waals forces is crucial for understanding molecular interactions.
  • Existing methods may lack efficiency or accuracy for complex systems.

Purpose of the Study:

  • To develop and validate a novel van der Waals density functional.
  • To incorporate high-order multipole dispersion interactions for improved accuracy.

Main Methods:

  • Implementation of a van der Waals density functional.
  • Calculation of C(2m) dispersion coefficients for atomic dimers.
  • Comparison with highly accurate reference calculations.

Main Results:

  • The new functional accurately calculates dispersion coefficients for alkali, alkaline-earth, and noble gas atoms.
  • Achieved mean absolute deviations of 2%-6% compared to high-accuracy benchmarks.
  • Demonstrated the method's potential for efficient van der Waals force calculations.

Conclusions:

  • The presented van der Waals density functional is a promising tool for accurate and efficient computation of dispersion interactions.
  • This approach can be applied to various atomic and molecular systems.
  • The method paves the way for improved simulations in chemistry and materials science.