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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...
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...
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...
Valence Bond Theory02:45

Valence Bond Theory

Overview of Valence Bond Theory
The Aufbau Principle and Hund's Rule03:02

The Aufbau Principle and Hund's Rule

To determine the electron configuration for any particular atom, we can build the structures in the order of atomic numbers. Beginning with hydrogen, and continuing across the periods of the periodic table, we add one proton at a time to the nucleus and one electron to the proper subshell until we have described the electron configurations of all the elements. This procedure is called the aufbau principle, from the German word aufbau (“to build up”). Each added electron occupies the subshell of...
Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility02:34

Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility

Intermolecular forces are attractive forces that exist between molecules. They dictate several bulk properties, such as melting points, boiling points, and solubilities (miscibilities) of substances. Molar mass, molecular shape, and polarity affect the strength of different intermolecular forces, which influence the magnitude of physical properties across a family of molecules.
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...

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Related Experiment Video

Updated: Jun 11, 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

Second-order many-body perturbation study of solid hydrogen fluoride.

Olaseni Sode1, So Hirata

  • 1Quantum Theory Project and The Center for Macromolecular Science and Engineering, Department of Chemistry, University of Florida, Gainesville, Florida 32611-8435, USA.

The Journal of Physical Chemistry. A
|July 3, 2010
PubMed
Summary

This study reveals the nonpolar structure of crystalline hydrogen fluoride is more stable than the polar one. This finding resolves a long-standing controversy regarding its precise three-dimensional arrangement.

More Related Videos

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

Related Experiment Videos

Last Updated: Jun 11, 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

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
  • Condensed matter physics
  • Quantum mechanics

Background:

  • Crystalline hydrogen fluoride (HF) exhibits complex structural behavior.
  • Previous studies have been inconclusive regarding its precise three-dimensional structure.
  • Understanding the crystal structure is crucial for predicting its properties.

Purpose of the Study:

  • To determine the precise three-dimensional structure of crystalline hydrogen fluoride.
  • To resolve the controversy between polar and nonpolar structural models.
  • To accurately calculate energies, atomic positions, lattice constants, and dipole moments.

Main Methods:

  • Employed a linear-scaling, local-basis electron-correlation method.
  • Utilized a truncated many-body expansion of energies.
  • Incorporated exact one- and two-body interactions and approximate higher-order Coulomb interactions.
  • Applied second-order Møller-Plesset perturbation theory with aug-cc-pVDZ/aug-cc-pVTZ basis sets.
  • Included counterpoise corrections for basis-set superposition errors.

Main Results:

  • Calculated energies, equilibrium atomic positions, lattice constants, and dipole moments for both polar and nonpolar structures.
  • Demonstrated that the nonpolar arrangement is significantly more stable than the polar one.
  • Computed lattice constants for the nonpolar configuration show excellent agreement with experimental data (within 0.3 Å).

Conclusions:

  • The nonpolar structure is definitively established as the stable configuration for crystalline hydrogen fluoride.
  • This work resolves the long-standing controversy regarding the crystal's precise three-dimensional structure.
  • The applied computational method accurately predicts structural and energetic properties of crystalline materials.