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

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:

Electric Dipoles and Dipole Moment

Electric Dipoles and Dipole Moment

Consider two charges of equal magnitude but opposite signs. If they cannot be separated by an external electric field, the system is called a permanent dipole. For example, the water molecule is a dipole, making it a good solvent.
Theoretically, studying electric dipoles leads to understanding why the resultant electric forces around us are weak. Since electric forces are strong, remnant net charges are rare. Hence, the interaction between dipoles helps us understand electrical interactions in...

Bond Polarity, Dipole Moment, and Percent Ionic Character

Bond Polarity, Dipole Moment, and Percent Ionic Character

Molecular Shape and Polarity

Molecular Shape and Polarity

Dipole Moment of a Molecule

Potential Due to a Polarized Object

Potential Due to a Polarized Object

A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...

Induced Electric Dipoles

Induced Electric Dipoles

A permanent electric dipole orients itself along an external electric field. This rotation can be quantified by defining the potential energy because the external torque does work in rotating it. Then, the potential energy is minimum at the parallel configuration and maximum at the antiparallel configuration. While the former is a stable equilibrium, the latter is an unstable equilibrium.
Since the absolute value of potential energy holds no physical meaning, its zero value can be chosen as per...

You might also read

Related Articles

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

Sort by

Same author

Localized sample-based quantum diagonalization for strongly correlated chemistry.

Proceedings of the National Academy of Sciences of the United States of America·2026

Same author

Ultrafast excited-state proton transfer dynamics using linearized pair-density functional theory.

Chemical science·2026

Same author

Atmospheric Oxidation Kinetics of Monochloramine by Hydroxyl Radical, Carbonyl Oxide, and Sulfur Trioxide Catalyzed by Water.

The journal of physical chemistry. A·2026

Same author

From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes.

Journal of the American Chemical Society·2026

Same author

Reinventing Density Functional Theory with Machine Learning on Integral Features.

Journal of chemical theory and computation·2026

Same author

Mg<sup>2+</sup> Catalyzes Nonenzymatic RNA Primer Extension through a Concerted Outer-Sphere Mechanism.

Journal of the American Chemical Society·2026

Search research articles

Related Experiment Video

Updated: Jan 16, 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

Analytic Dipole Moments For Complete Active Space Linearized Pair-Density Functional Theory.

Helen S Clifford¹, Matthew R Hennefarth¹, Donald G Truhlar²

¹Department of Chemistry and Chicago Center for Theoretical Chemistry, University of Chicago, Chicago, Illinois 60637, United States.

The Journal of Physical Chemistry Letters

|September 30, 2025

Summary

Linearized pair-density functional theory (L-PDFT) accurately predicts molecular dipole moments, even for complex systems with strong electron correlation. This method shows promise for various computational chemistry applications.

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

Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Related Experiment Videos

Last Updated: Jan 16, 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

Spatial Separation of Molecular Conformers and Clusters

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

Area of Science:

Computational chemistry
Quantum chemistry
Theoretical chemistry

Background:

Accurate molecular dipole moment prediction relies on high-quality wave functions or electron densities.
Multireference methods are essential for systems with strong electron correlation.

Purpose of the Study:

Derive and implement analytic expressions for permanent dipole moments using linearized pair-density functional theory (L-PDFT).
Evaluate L-PDFT performance for ground and excited states, particularly in challenging electronic environments.

Main Methods:

Utilized state-averaged complete active space wave functions as reference.
Employed response theory, calculating the first derivative of L-PDFT energy with respect to an external electric field.

Main Results:

Assessed L-PDFT on diverse molecules including acetylene, phenol, and aromatic systems.
Demonstrated consistent and accurate dipole moment predictions near conical intersections and strong nuclear-electronic coupling.

Conclusions:

L-PDFT provides smooth and accurate dipole surfaces for various molecular systems.
L-PDFT is a promising method for force field development, spectroscopic analysis, and machine-learning potential generation.