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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,...
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...
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...
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration01:16

IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration

A covalently bonded heteronuclear diatomic molecule can be modeled as two vibrating masses connected by a spring. The vibrational frequency of the bond can be expressed using an equation derived from Hooke's law, which describes how the force applied to stretch or compress a spring is proportional to the displacement of the spring. In this case, the atoms behave like masses, and the bond acts like a spring.
According to Hooke's law, the vibrational frequency is directly proportional to the...

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Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections.

Jeng-Da Chai1, Martin Head-Gordon

  • 1Department of Chemistry, University of California, Berkeley, California 94720, USA.

Physical Chemistry Chemical Physics : PCCP
|November 8, 2008
PubMed
Summary
This summary is machine-generated.

A new density functional, omegaB97X-D, improves accuracy for thermochemistry, kinetics, and non-covalent interactions by adding dispersion corrections. This enhanced functional shows superior performance for non-bonded interactions compared to previous models.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Density functional theory (DFT) is a powerful tool for electronic structure calculations.
  • Long-range corrected (LC) hybrid functionals aim to improve accuracy for various chemical properties.
  • Empirical dispersion corrections are crucial for accurately describing non-covalent interactions.

Purpose of the Study:

  • To re-optimize a long-range corrected hybrid density functional.
  • To incorporate empirical atom-atom dispersion corrections into the functional.
  • To evaluate the performance of the new functional for thermochemistry, kinetics, and non-covalent interactions.

Main Methods:

  • Re-optimization of the omegaB97X functional.
  • Inclusion of empirical dispersion corrections (B97X-D).
  • Systematic testing on datasets for thermochemistry, kinetics, and non-covalent interactions.

Main Results:

  • The re-optimized functional, omegaB97X-D, demonstrates satisfactory accuracy across tested properties.
  • omegaB97X-D shows slight improvements for non-covalent systems compared to other dispersion-corrected functionals.
  • The new functional exhibits noticeably better performance for covalent systems and kinetics, and superior performance for non-bonded interactions.

Conclusions:

  • The omegaB97X-D functional offers a balanced and accurate approach for a wide range of chemical applications.
  • It represents a significant advancement for describing non-bonded interactions within DFT.
  • The functional provides a reliable and improved tool for computational chemistry research.