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Van der Waals Interactions

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.

Van der Waals Equation

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...

The Van der Waals Equation

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,...

Debye–Huckel–Onsager Conductance Equation

Debye–Huckel–Onsager Conductance Equation

The Debye-Hückel-Onsager equation is a cornerstone of physical chemistry, providing a method to determine the molar conductance (Λm) and molar conductance at infinite dilution (Λ°m) for uni-univalent electrolytes.Uni-univalent electrolytes are electrolytes that dissociate in solution to produce one cation with a +1 charge and one anion with a –1 charge per formula unit.This equation addresses two crucial phenomena: the asymmetry effect and the electrophoretic effect.

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

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.

Chemical Shift: Internal References and Solvent Effects

Chemical Shift: Internal References and Solvent Effects

In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

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Published on: May 27, 2020

Self-interaction corrections in density functional theory.

Takao Tsuneda¹, Kimihiko Hirao²

¹Fuel Cell Nanomaterials Center, University of Yamanashi, Kofu 400-0021, Japan.

The Journal of Chemical Physics

|May 17, 2014

Summary

This summary is machine-generated.

Self-interaction corrections in density functional theory address errors in approximate exchange functionals. New methods improve stability and accurately describe core electron behavior near atomic nuclei.

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Area of Science:

Computational Chemistry
Quantum Mechanics
Materials Science

Background:

Kohn-Sham density functional theory (KS-DFT) is a powerful tool for electronic structure calculations.
Approximate exchange functionals in KS-DFT introduce self-interaction error (SIE).
SIE arises from the unphysical interaction of an electron with itself.

Purpose of the Study:

To review the physical meanings, formulations, and applications of self-interaction corrections (SICs) in KS-DFT.
To discuss the limitations of common SICs, such as the Perdew-Zunger correction.
To explore alternative SICs designed to improve stability and accuracy.

Main Methods:

Review of existing literature on SICs.
Analysis of the physical basis and mathematical formulations of various SICs.
Examination of application results, particularly concerning core and valence electrons.

Main Results:

The Perdew-Zunger correction, while common, can cause instabilities in molecular electronic state calculations.
Alternative SICs, including von Weizsäcker kinetic energy and long-range corrections, offer improved stability.
SIE significantly impacts core electron states but has a less pronounced effect on valence electrons.

Conclusions:

SICs are crucial for mitigating self-interaction error in KS-DFT.
The distribution of self-interacting electrons near nuclei explains their limited impact on valence electrons.
Further development and application of stable SICs are essential for accurate electronic structure calculations.