Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Formal Charges

Formal Charges

In some cases, there are seemingly more than one valid Lewis structures for molecules and polyatomic ions. The concept of formal charges can be used to help predict the most appropriate Lewis structure when more than one reasonable structure exists.

Electric Field of Two Equal and Opposite Charges

Electric Field of Two Equal and Opposite Charges

Atoms generally contain the same number of positively and negatively charged particles, protons, and electrons. Hence, they are electrically neutral. However, the centers of the positive and negative charges do not always coincide. In such a scenario, the electric field of an atom may not be zero.
A separation of the positive and negative charges can lead to a weak, remnant effect of the positive and negative charges. The expectation is that the more the distance between the positive and...

Ion-Exchange Chromatography

Ion-Exchange Chromatography

Ion-exchange chromatography, or IEC, is a technique for separating ions based on their affinity for the stationary phase. The stationary phase is a cross-linked polymer resin with covalently attached ionic functional groups. The functional groups can be either positively charged (cation exchangers) or negatively charged (anion exchangers). A cation exchanger consists of a polymeric anion and active cations, while an anion exchanger is a polymeric cation with active anions. The choice of...

Lewis Structures of Molecular Compounds and Polyatomic Ions

Lewis Structures of Molecular Compounds and Polyatomic Ions

To draw Lewis structures for complicated molecules and molecular ions, it is helpful to follow a step-by-step procedure as outlined:

Trends in Lattice Energy: Ion Size and Charge

Trends in Lattice Energy: Ion Size and Charge

An ionic compound is stable because of the electrostatic attraction between its positive and negative ions. The lattice energy of a compound is a measure of the strength of this attraction. The lattice energy (ΔHlattice) of an ionic compound is defined as the energy required to separate one mole of the solid into its component gaseous ions. For the ionic solid sodium chloride, the lattice energy is the enthalpy change of the process:

Electric Field Lines

Electric Field Lines

The three-dimensional representation of the electric field of a positive point charge requires tracing the electric field vectors, whose lengths decrease as the square of their distance from the charge and which point away from the charge at each point. This vector field is no doubt challenging to visualize. The visualization of electric fields becomes quickly intractable as the number of charges increases.
The solution to this problem is to use electric field lines, which are not vectors but...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by

Same author

Donor-Acceptor Strength from the Real-Space-Partitioning of One Particle Transition Density Matrix.

The journal of physical chemistry. A·2026

Same author

Collective Interactions in Ion Pairs.

Journal of computational chemistry·2026

Same author

On the impact of nuclear quantum effects on quantum chemical topology.

The Journal of chemical physics·2026

Same author

Interacting Quantum Atoms Analysis of Covalent and Collective Interactions in Single Elongated Carbon-Carbon Bonds.

Molecules (Basel, Switzerland)·2025

Same author

Focus on Quantum Crystallography.

IUCrJ·2025

Same author

Metal-Ligand Cooperation in N-H Activation: Bridging Electron-Pushing Formalism and Energy Descriptors.

Inorganic chemistry·2025

Same journal

DNA conformation determines the size of DNA-histone H1 nanoscale clusters.

The Journal of chemical physics·2026

Same journal

Confinement-controlled phase behavior of charged colloids under gravity.

The Journal of chemical physics·2026

Same journal

Dissociation line of tetrahydrofuran hydrates from NPH molecular dynamics simulations.

The Journal of chemical physics·2026

Same journal

Development of a magnetic interatomic potential for cubic antiferromagnets: The case of NiO.

The Journal of chemical physics·2026

Same journal

Simulations of solvent effects on excited state dynamics of p-DAPA, a red single benzene-based fluorophore.

The Journal of chemical physics·2026

Same journal

Rotational excitation of thioformaldehyde (H2CS) in collisions with molecular hydrogen.

The Journal of chemical physics·2026

See all related articles

Search research articles

Related Experiment Video

Updated: Apr 4, 2026

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

Efficient algorithms for Hirshfeld-I charges.

Kati Finzel¹, Ángel Martín Pendás², Evelio Francisco²

¹Linköpings University, Department of Physics (IFM), 58183 Linköping, Sweden.

The Journal of Chemical Physics

|September 3, 2015

Summary

This summary is machine-generated.

A novel self-consistent viewpoint simplifies iterative Hirshfeld charge calculations. This approach enables faster algorithms and introduces new, versatile atomic reference densities for improved accuracy in computational chemistry.

More Related Videos

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

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

Published on: May 27, 2020

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Related Experiment Videos

Last Updated: Apr 4, 2026

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

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

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

Published on: May 27, 2020

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Area of Science:

* Quantum Chemistry
* Computational Chemistry
* Electronic Structure Theory

Background:

* Iterative Hirshfeld charge analysis is a common method for partitioning molecular electron density.
* Existing methods can be computationally intensive.
* Developing efficient and accurate charge partitioning schemes is crucial for understanding chemical bonding.

Purpose of the Study:

* To present a new, self-consistent viewpoint on iterative Hirshfeld charges.
* To develop faster algorithms for Hirshfeld-I charge calculations.
* To introduce novel, N-representable atomic reference densities.

Main Methods:

* Reinterpreting atomic populations as self-reproducing quantities.
* Deriving a self-consistent requirement for Hirshfeld-I populations.
* Developing new algorithms based on the self-consistent requirement.
* Constructing new atomic reference densities with desired properties.

Main Results:

* A new self-consistent interpretation of Hirshfeld-I charges.
* Significantly faster algorithms for Hirshfeld-I charge calculation.
* Novel atomic reference densities that are N-representable and exhibit shell structure.
* The proposed reference densities are applicable to any charged species.

Conclusions:

* The self-consistent viewpoint provides a more fundamental understanding of Hirshfeld-I charges.
* The developed algorithms offer substantial computational speed-ups.
* The new reference densities enhance the applicability and accuracy of the Hirshfeld-I method.