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

Symmetry in Maxwell's Equations

Symmetry in Maxwell's Equations

Once the fields have been calculated using Maxwell's four equations, the Lorentz force equation gives the force that the fields exert on a charged particle moving with a certain velocity. The Lorentz force equation combines the force of the electric field and of the magnetic field on the moving charge. Maxwell's equations and the Lorentz force law together encompass all the laws of electricity and magnetism. The symmetry that Maxwell introduced into his mathematical framework may not be...

Molecular Orbital Theory I

Molecular Orbital Theory I

Overview of Molecular Orbital Theory

Molecular Shape and Polarity

Molecular Shape and Polarity

Dipole Moment of a Molecule

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

Molecular Geometry and Dipole Moments

Molecular Geometry and Dipole Moments

The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:

Predicting Molecular Geometry

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries

You might also read

Related Articles

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

Sort by

Same author

Resolving the trifecta of discrepancies regarding the phosphorus suboxide P<sub>4</sub>O.

Physical chemistry chemical physics : PCCP·2026

Same author

Concordant Mode Approach (CMA): Vibrational Analysis of New and Upgraded Intermolecular Benchmarks for Noncovalent Bonding.

The journal of physical chemistry. A·2026

Same author

Methods in PES-Learn: Direct-Fit Machine Learning of Born-Oppenheimer Potential Energy Surfaces.

Molecules (Basel, Switzerland)·2026

Same author

Toward the Observation of Dimagnesocene.

ACS omega·2026

Same author

Vibrational Signatures of Unrealized Phosphorus Suboxide Intermediates in White Phosphorus Oxidation Reactions.

The journal of physical chemistry. A·2025

Same author

Hydrogen Bond Benchmark: Focal-Point Analysis and Assessment of DFT Functionals.

Journal of computational chemistry·2025

Search research articles

Related Experiment Video

Updated: Jun 21, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

MolSym: A Python package for handling symmetry in molecular quantum chemistry.

Stephen M Goodlett¹, Nathaniel L Kitzmiller¹, Justin M Turney¹

¹Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602, USA.

The Journal of Chemical Physics

|July 10, 2024

Summary

The MolSym package enhances computational chemistry by providing robust molecular symmetry functionalities. This tool aids in developing new methods and improves efficiency in electronic structure calculations.

More Related Videos

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

Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling

Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling

Published on: October 21, 2018

Related Experiment Videos

Last Updated: Jun 21, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

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

Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling

Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling

Published on: October 21, 2018

Area of Science:

Computational Chemistry
Quantum Chemistry
Molecular Physics

Background:

Molecular symmetry is crucial for computational efficiency and accurate chemical physics.
Existing software often has incomplete or proprietary symmetry treatments.
A versatile, standalone platform for molecular symmetry is needed.

Purpose of the Study:

To develop the MolSym package for comprehensive molecular symmetry handling.
To provide a platform for integrating symmetry into computational methods.
To demonstrate the advantages of using molecular symmetry in calculations.

Main Methods:

Point group detection and molecule symmetrization.
Generation of symmetry elements, character tables, and symmetry-adapted linear combinations.
Integration with electronic structure calculations, including Hartree-Fock theory.

Main Results:

MolSym offers point group detection, symmetrization, and character table generation.
The package provides symmetry-adapted linear combinations for various basis sets and coordinates.
Demonstrated efficiency gains in Hartree-Fock calculations and gradient/Hessian computations.

Conclusions:

MolSym provides a flexible and extensible platform for molecular symmetry.
The package facilitates the integration of symmetry into computational chemistry software.
MolSym offers significant advantages for computational efficiency and accuracy.