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Related Concept Videos

Hydrogen Bonds01:04

Hydrogen Bonds

A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
Hydrogen Bonds00:26

Hydrogen Bonds

Hydrogen BondsHydrogen bonds are weak attractions between atoms that have formed other chemical bonds. One of these atoms is electronegative, like oxygen, and has a partial negative charge. The other is a hydrogen atom that has bonded with another electronegative atom and has a partial positive charge.Hydrogen Bonds Control the World!Because hydrogen has very weak electronegativity when it binds with a strongly electronegative atom, such as oxygen or nitrogen, electrons in the bond are...
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,...
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...
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...
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

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Related Experiment Video

Updated: Jun 25, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Hydrogen bonding described using dispersion-corrected density functional theory.

J Samuel Arey1, Philippe C Aeberhard, I-Chun Lin

  • 1Laboratory of Computational Chemistry and Biochemistry, Swiss Federal Institute of Technology at Lausanne (EPFL), Switzerland. samuel.arey@epfl.ch

The Journal of Physical Chemistry. B
|March 6, 2009
PubMed
Summary
This summary is machine-generated.

Dispersion-corrected atom-centered potentials (DCACPs) significantly enhance density functional theory (DFT) calculations for hydrogen-bonded systems. This method improves accuracy in predicting hydrogen bond lengths and binding energies with minimal computational overhead.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
14:11

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Published on: March 29, 2016

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Density Functional Theory (DFT) calculations, particularly within the Generalized Gradient Approximation (GGA), often struggle to accurately model long-range dispersion forces.
  • Hydrogen-bonded systems are crucial in various chemical and biological processes, necessitating accurate computational descriptions.
  • Dispersion-corrected atom-centered potentials (DCACPs) have emerged as a method to address deficiencies in modeling dispersion forces within DFT.

Purpose of the Study:

  • To evaluate the effectiveness of DCACPs in improving the GGA (specifically BLYP) treatment of hydrogen-bonded systems.
  • To assess the accuracy of dispersion-corrected BLYP in predicting hydrogen bond lengths and binding energies compared to high-level benchmark methods.
  • To determine if DCACPs offer a robust improvement at a reasonable computational cost.

Main Methods:

  • Calculated hydrogen bond lengths and binding energies for 20 complexes containing C, H, N, O, and S using both BLYP and dispersion-corrected BLYP.
  • Compared results against benchmark data derived from high-level quantum chemical methods like MP2, CCSD(T), and various extrapolation schemes (W2, W1, CBS-QB3).
  • Presented new benchmark geometries (MP2/aug-cc-pVTZ) and binding energies (W1) for seven complexes.

Main Results:

  • Dispersion-corrected BLYP demonstrated significantly improved accuracy, with a mean signed error of 0.010 Å for hydrogen bond length and 5.1% for binding energy.
  • Uncorrected BLYP showed considerably larger errors: 0.036 Å for length and 15.9% for binding energy.
  • The inclusion of DCACPs led to a substantial reduction in errors for both geometric and energetic properties of hydrogen-bonded systems.

Conclusions:

  • DCACPs robustly enhance the BLYP functional's ability to describe hydrogen-bonded systems.
  • The improved accuracy is achieved with only a minor increase in computational expense.
  • DCACPs represent a valuable addition for accurate DFT modeling of non-covalent interactions, particularly hydrogen bonds.