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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,...
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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.
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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...
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...
Crystal Density01:19

Crystal Density

The crystal lattice structure of a material allows us to determine how many molecules exist in its unit cell. With this information, alongside the unit-cell parameters - three distance parameters (a, b, c) and three angular parameters (α, β, γ).Density (ρ) = (Z × M) / (a × b × c × NA)where:Z is the number of formula units per unit cellM is the molar mass of the substancea, b, and c are the edge lengths of the unit cellNA is Avogadro’s numberFor a simple cubic lattice, atoms are located only at...
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

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,...

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Accurate dispersion interactions from standard density-functional theory methods with small basis sets.

Iain D Mackie1, Gino A Dilabio

  • 1National Institute for Nanotechnology, National Research Council of Canada, 11421 Saskatchewan Drive, Edmonton, Alberta, Canada T6G 2M9.

Physical Chemistry Chemical Physics : PCCP
|April 29, 2010
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Summary

Dispersion-Correcting Potentials (DCPs) accurately predict binding energies and geometries for dimers. This computational chemistry method enhances density functional theory calculations for various molecular interactions.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Accurately describing non-covalent interactions, particularly dispersion forces in dimers, is crucial in computational chemistry.
  • Traditional density functional theory (DFT) methods often struggle with dispersion-bound systems.

Purpose of the Study:

  • To evaluate the accuracy of B971, PBE, and PBE1 density functionals, augmented with Dispersion-Correcting Potentials (DCPs) and counterpoise corrections, for describing binding in dispersion-bound dimers.
  • To compare the performance of DCP-enhanced DFT methods with high-level wavefunction data and other DFT functionals like M06-2X.

Main Methods:

  • Utilized B971, PBE, and PBE1 density functionals with 6-31G(d) and 3-21G(d) basis sets.
  • Implemented Dispersion-Correcting Potentials (DCPs) alongside counterpoise corrections in computational chemistry programs.
  • Calculated binding energies and monomer separations for various dimers, including dispersion-bound, hydrogen-bonded, and mixed interaction types.

Main Results:

  • B971/6-31G(d)-DCP accurately predicted binding energies (within ca. 11%) and monomer separations (within ca. 0.06 Å) compared to high-level wavefunction data.
  • Similar high accuracy was achieved for PBE and PBE1 functionals with the 6-31G(d) basis set and DCPs.
  • DCP-enhanced methods showed notable improvement over M06-2X/6-31G(d), with lower mean absolute deviations for the S22-set of dimers.

Conclusions:

  • Dispersion-Correcting Potentials (DCPs) offer a computationally efficient and accurate approach to describing binding in dispersion-bound dimers when used with standard DFT functionals and basis sets.
  • DCPs can be easily implemented in existing computational chemistry software by appending them to input files, making them accessible for broader research.
  • The DCP approach shows promise for initial studies of diverse dimer systems, including those dominated by dispersion, hydrogen bonding, or mixed interactions.