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Van der Waals Equation01:10

Van der Waals Equation

6.1K
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...
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¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.4K
First Law: Particles in One-dimensional Equilibrium01:10

First Law: Particles in One-dimensional Equilibrium

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Newton's first law of motion states that a body at rest remains at rest, or if in motion, remains in motion at constant velocity, unless acted on by a net external force. It also states that there must be a cause for any change in velocity (a change in either magnitude or direction) to occur. This cause is a net external force. For example, consider what happens to an object sliding along a rough horizontal surface. The object quickly grinds to a halt, due to the net force of friction. If...
7.8K
Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

2.1K
When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
2.1K
Linear Approximation in Frequency Domain01:26

Linear Approximation in Frequency Domain

319
Linear systems are characterized by two main properties: superposition and homogeneity. Superposition allows the response to multiple inputs to be the sum of the responses to each individual input. Homogeneity ensures that scaling an input by a scalar results in the response being scaled by the same scalar.
In contrast, nonlinear systems do not inherently possess these properties. However, for small deviations around an operating point, a nonlinear system can often be approximated as linear....
319
Noncovalent Attractions in Biomolecules02:35

Noncovalent Attractions in Biomolecules

62.9K
Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
Four types of noncovalent interactions are hydrogen bonds, van der Waals forces, ionic bonds, and hydrophobic interactions.
Hydrogen bonding results from the electrostatic attraction of a hydrogen atom covalently bonded to a strong-electronegative atom like oxygen,...
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Updated: Jan 3, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Random Phase Approximation Applied to Many-Body Noncovalent Systems.

Marcin Modrzejewski1,2, Sirous Yourdkhani1, Jiří Klimeš1

  • 1Department of Chemical Physics and Optics, Faculty of Mathematics and Physics , Charles University , Ke Karlovu 3 , CZ-12116 Prague 2 , Czech Republic.

Journal of Chemical Theory and Computation
|November 19, 2019
PubMed
Summary
This summary is machine-generated.

The random phase approximation (RPA) accurately models nonadditive interactions in molecular clusters. RPA, using hybrid DFT inputs, shows high accuracy comparable to established methods, with a new efficient implementation for precise calculations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • The random phase approximation (RPA) is gaining interest for modeling noncovalent interactions.
  • RPA offers exact exchange and long-range correlation, surpassing some density functional theory (DFT) methods.

Purpose of the Study:

  • To assess RPA's accuracy for nonadditive interactions in many-body expansions.
  • To investigate RPA accuracy using different DFT inputs without self-consistent procedures.
  • To develop a computationally efficient RPA implementation for high-precision calculations.

Main Methods:

  • Evaluated three-body nonadditive energies in molecular and atomic clusters.
  • Tested RPA accuracy with SCAN0 and PBE0 hybrid DFT inputs.
  • Developed a cubic-scaling, self-consistent field (SCF)-like RPA implementation in an atomic basis set.

Main Results:

  • RPA accurately describes nonadditive interactions in molecular and atomic clusters.
  • RPA with SCAN0 and PBE0 hybrid DFT inputs achieves accuracy between CCSD and MP3 for molecular trimers.
  • The new implementation enables high-precision RPA calculations for many-body expansions.

Conclusions:

  • RPA is a reliable method for calculating nonadditive interactions.
  • Hybrid DFT-based RPA provides a balance of accuracy and efficiency.
  • The developed implementation facilitates precise calculations for complex systems.