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Related Concept Videos

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 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,...
Intermolecular vs Intramolecular Forces03:00

Intermolecular vs Intramolecular Forces

Intermolecular forces (IMF) are electrostatic attractions arising from charge-charge interactions between molecules. The strength of the intermolecular force is influenced by the distance of separation between molecules. The forces significantly affect the interactions in solids and liquids, where the molecules are close together. In gases, IMFs become important only under high-pressure conditions (due to the proximity of gas molecules). Intermolecular forces dictate the physical properties of...
Intermolecular Forces and Physical Properties02:56

Intermolecular Forces and Physical Properties

Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility02:34

Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility

Intermolecular forces are attractive forces that exist between molecules. They dictate several bulk properties, such as melting points, boiling points, and solubilities (miscibilities) of substances. Molar mass, molecular shape, and polarity affect the strength of different intermolecular forces, which influence the magnitude of physical properties across a family of molecules.
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...

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Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
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Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

Inter- and intramolecular dispersion interactions.

Marcel Swart1, Miquel Solà, F Matthias Bickelhaupt

  • 1Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Spain. marcel.swart@icrea.cat

Journal of Computational Chemistry
|March 10, 2011
PubMed
Summary
This summary is machine-generated.

Density functional methods with empirical dispersion corrections accurately describe weak interactions. The novel SSB-D functional shows excellent performance across various molecular systems, improving upon existing methods for dispersion interactions.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate modeling of weak interactions is crucial in chemistry and materials science.
  • Density functional theory (DFT) methods often struggle to capture dispersion forces.

Purpose of the Study:

  • To evaluate the performance of various DFT methods with dispersion corrections for weak interactions.
  • To assess the effectiveness of Grimme's empirical dispersion correction and the novel SSB-D functional.

Main Methods:

  • Investigated density functional methods with empirical dispersion corrections.
  • Applied methods to systems including water-hexamer isomers, noble-gas dimers, and hydrocarbon/nucleobase dimers.
  • Compared results with ab initio CCSD(T) and experimental data.

Main Results:

  • Grimme's dispersion correction improved descriptions for several systems but had limitations.
  • Significant differences were observed between DFT methods and high-level reference data.
  • The SSB-D functional demonstrated robust performance across all tested systems.

Conclusions:

  • Empirical dispersion corrections enhance DFT for weak interactions, but limitations persist.
  • The SSB-D functional offers a reliable improvement for describing dispersion interactions in various molecular systems.