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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.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,...
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...
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...
Noncovalent Attractions in Biomolecules02:35

Noncovalent Attractions in Biomolecules

Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...

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

Van der waals interactions in molecular assemblies from first-principles calculations.

Yan Li1, Deyu Lu, Huy-Viet Nguyen

  • 1Department of Chemistry, University of California, Davis, California 95616, USA. ynli@ucdavis.edu

The Journal of Physical Chemistry. A
|January 2, 2010
PubMed
Summary

This study explores intermolecular interactions in molecular assemblies using a novel computational approach. The exact exchange/random phase approximation (EXX/RPA) method offers a good description of dispersion forces but may underestimate binding energies.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Mechanics

Background:

  • Understanding intermolecular interactions is crucial for predicting material properties.
  • Weakly bonded molecular assemblies present challenges for accurate theoretical description.

Purpose of the Study:

  • To investigate intermolecular interactions in molecular assemblies using first-principles calculations.
  • To evaluate the performance of the exact exchange (EXX) combined with the random phase approximation (RPA) for describing dispersion forces.

Main Methods:

  • Employed a combination of exact exchange energies (EXX) and correlation energies from the adiabatic connection fluctuation-dissipation theorem within the random phase approximation (RPA).
  • Applied the method to benzene crystal, methane crystal, and self-assembled monolayers of phenylenediisocyanide.
  • Analyzed the influence of ground state wave functions, monomer geometries, and zero-point energy on computed properties.

Main Results:

  • The EXX/RPA approach provides a satisfactory first-principles description of dispersion forces.
  • Computed equilibrium lattice constants and cohesive energies were analyzed for their sensitivity to input parameters and methodology.
  • Observed a tendency for the method to underestimate binding energies.

Conclusions:

  • The EXX/RPA method is a promising tool for studying intermolecular interactions in molecular systems.
  • Further refinements may be needed to accurately capture binding energies in these systems.
  • The study highlights the importance of input parameters and zero-point energy in accurate theoretical predictions.