Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Van der Waals Interactions01:24

Van der Waals Interactions

68.1K
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.
68.1K
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

36.8K
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. 
36.8K
Van der Waals Equation01:10

Van der Waals Equation

4.9K
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...
4.9K
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

45.5K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
45.5K
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

28.6K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
28.6K
Density00:56

Density

16.8K
Density is an important characteristic of substances, crucial in determining whether an object sinks or floats in a fluid. Its SI unit is kg/m3, and its cgs unit is g/cm3. The density of an object helps in identifying its composition, and also reveals information about the phase of the matter and its substructure. The densities of liquids and solids are roughly comparable, consistent with the fact that their atoms are in close contact. However, gases have much lower densities than liquids and...
16.8K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Application of XDM to ionic solids: The importance of dispersion for bulk moduli and crystal geometries.

The Journal of chemical physics·2020
Same author

Computational modeling of piezochromism in molecular crystals.

The Journal of chemical physics·2020
Same author

Communication: Becke's virial exciton model gives accurate charge-transfer excitation energies.

The Journal of chemical physics·2018
Same author

Communication: Correct charge transfer in CT complexes from the Becke'05 density functional.

The Journal of chemical physics·2018

Related Experiment Video

Updated: Oct 29, 2025

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

8.6K

Requirements for an accurate dispersion-corrected density functional.

Alastair J A Price1, Kyle R Bryenton2, Erin R Johnson1

  • 1Department of Chemistry, Dalhousie University, 6274 Coburg Rd., Halifax, Nova Scotia B3H 4R2, Canada.

The Journal of Chemical Physics
|July 9, 2021
PubMed
Summary

Selecting accurate density-functional theory (DFT) methods is crucial for studying non-covalent interactions. This study outlines essential criteria for base functionals and dispersion corrections to ensure reliable computational results.

More Related Videos

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.4K
Controlled Synthesis and Fluorescence Tracking of Highly Uniform PolyN-isopropylacrylamide Microgels
11:34

Controlled Synthesis and Fluorescence Tracking of Highly Uniform PolyN-isopropylacrylamide Microgels

Published on: September 8, 2016

10.5K

Related Experiment Videos

Last Updated: Oct 29, 2025

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

8.6K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.4K
Controlled Synthesis and Fluorescence Tracking of Highly Uniform PolyN-isopropylacrylamide Microgels
11:34

Controlled Synthesis and Fluorescence Tracking of Highly Uniform PolyN-isopropylacrylamide Microgels

Published on: September 8, 2016

10.5K

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Density-functional theory (DFT) is widely used for systems with non-covalent interactions.
  • Post-self-consistent dispersion corrections are standard practice.
  • A broad selection of DFT functionals and dispersion corrections exists, necessitating careful selection.

Purpose of the Study:

  • To define optimal requirements for base DFT functionals and dispersion corrections.
  • To ensure accuracy in modeling non-bonded repulsion and dispersion attraction.
  • To guide the selection of accurate computational methods for non-covalent interactions.

Main Methods:

  • Analysis of desirable properties for base functionals (dispersionless, stable, minimal delocalization error).
  • Identification of key features for dispersion corrections (finite damping, higher-order terms, many-body effects).
  • Evaluation of criteria for accurate modeling of non-bonded interactions.

Main Results:

  • Recommended base functionals should be dispersionless, numerically stable, and minimize delocalization error.
  • Recommended dispersion corrections must incorporate finite damping, higher-order dispersion terms, and many-body effects.
  • Adherence to these criteria prevents reliance on error cancellation for accurate results.

Conclusions:

  • Careful selection of DFT functionals and dispersion corrections is vital for accurate computational chemistry.
  • Specific criteria for both components ensure correct physics and reliable predictions.
  • This work provides a framework for choosing robust methods for non-covalent interactions.