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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,...
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Ecology is the study of how organisms interact with their environment and with one another. An important aspect of ecology is understanding where species are found and how individuals are distributed within those areas. The geographic range of a species refers to the total area where its members are located, while dispersion describes the pattern of spacing of individuals within that range.Geographic Range and Dispersion PatternsWithin a species’ geographic range, individuals may be distributed...
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Crystal Field Theory - Octahedral Complexes02:58

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Crystal Field Theory
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Van der Waals Equation

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Related Experiment Video

Updated: Jun 20, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Application of dispersion-corrected density functional theory.

Sten O Nilsson Lill1

  • 1Department of Chemistry, University of Gothenburg, SE-412 96, Göteborg, Sweden. stenil@chem.gu.se

The Journal of Physical Chemistry. A
|September 1, 2009
PubMed
Summary

A new computational method, B3LYP-DCP, accurately describes weak interactions like hydrogen bonds. It precisely calculates the toluene dimer

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Accurate modeling of noncovalent interactions is crucial in chemistry.
  • Density functional theory (DFT) methods often struggle with weak interactions.
  • Dispersion corrections are vital for improving DFT accuracy.

Purpose of the Study:

  • To evaluate a newly developed dispersion-corrected DFT method (B3LYP-DCP).
  • To assess its performance on the S22 benchmark set for noncovalently bound complexes.
  • To investigate the potential energy surface of the toluene dimer.

Main Methods:

  • Dispersion-corrected density functional theory (B3LYP-DCP).
  • Application to the S22 benchmark set.
  • High-level ab initio calculations (CCSD(T)) for comparison.

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  • Analysis of potential energy surfaces for the toluene dimer.

    • Main Results:

    • B3LYP-DCP achieved a mean absolute deviation of 0.77 kcal mol(-1) on the S22 set.
    • The method accurately describes hydrogen bonds and other weak interactions.
    • Calculated dissociation energy for the toluene dimer (3.57 kcal mol(-1)) agrees well with experimental and high-level theoretical data.
    • Multiple slipped, stacked isomers of the toluene dimer were found to be nearly isoenergetic, with a slipped stack, cross-type isomer being the most stable.

    Conclusions:

    • B3LYP-DCP is a reliable method for studying weak interactions and noncovalent bonding.
    • The method provides accurate dissociation energies for systems like the toluene dimer.
    • The study elucidates the complex potential energy surface of the toluene dimer, identifying key stable and unstable isomers.