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Related Concept Videos

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.
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...
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.
VSEPR Theory and the Basic Shapes02:52

VSEPR Theory and the Basic Shapes

Overview of VSEPR Theory
VSEPR Theory02:37

VSEPR Theory

Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Published on: April 8, 2020

Accurate and efficient method for many-body van der Waals interactions.

Alexandre Tkatchenko1, Robert A DiStasio, Roberto Car

  • 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.

Physical Review Letters
|September 26, 2012
PubMed
Summary

A new method efficiently describes molecular polarizability by combining Tkatchenko-Scheffler van der Waals (vdW) with electrodynamics screening. This approach is crucial for accurate biomolecular and crystal binding energy calculations.

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Area of Science:

  • Computational chemistry
  • Condensed matter physics
  • Quantum mechanics

Background:

  • Accurate calculation of frequency-dependent polarizability is essential for understanding molecular and solid-state properties.
  • Existing methods often struggle with describing polarization and depolarization effects, especially in complex systems.

Purpose of the Study:

  • To develop an efficient and accurate method for the microscopic description of frequency-dependent polarizability.
  • To seamlessly incorporate polarization and depolarization effects in the polarizability tensor of molecules and solids.

Main Methods:

  • Combining the Tkatchenko-Scheffler van der Waals (vdW) method with the self-consistent screening equation of classical electrodynamics.
  • Solving the Schrödinger equation for a system of coupled oscillators to obtain screened long-range many-body vdW energy.

Main Results:

  • The developed method provides a seamless description of polarization and depolarization.
  • Screening and many-body vdW energy are shown to be significant even for small molecules.
  • The method is crucial for accurate conformational energies of biomolecules and binding of molecular crystals.

Conclusions:

  • The new method offers an efficient and accurate approach to calculating frequency-dependent polarizability.
  • The computational cost is negligible compared to the underlying electronic structure calculations.
  • This work advances the understanding and prediction of molecular and solid-state interactions.