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 Orbital Theory I

Molecular Orbital Theory I

Overview of Molecular Orbital Theory

MO Theory and Covalent Bonding

MO Theory and Covalent Bonding

The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

Atomic Orbitals

Atomic Orbitals

An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.

The Quantum-Mechanical Model of an Atom

The Quantum-Mechanical Model of an Atom

Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.

VSEPR Theory

VSEPR Theory

Valence shell electron-pair repulsion theory (VSEPR theory) enables us to predict the molecular structure around a central atom from an examination of the number of bonds and lone electron pairs in its Lewis structure. The VSEPR model assumes that electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between these electron pairs by maximizing the distance between them. The electrons in the valence shell of a central atom form either bonding...

You might also read

Related Articles

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

Sort by

Same author

Faster Molecular Dynamics with Neural Network Potentials via Distilled Multiple Time-Stepping and Nonconservative Forces.

Journal of chemical theory and computation·2026

Same author

Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations.

Communications chemistry·2026

Same author

QMCkl: A kernel library for quantum Monte Carlo applications.

The Journal of chemical physics·2026

Same author

Electron-Induced Fragmentation Dynamics of 1-Methylpyrene (C<sub>17</sub>H<sub>12</sub>) Dications and Trications: C<sub>2</sub>H<sub><i>x</i></sub><sup><i>q</i>+</sup> Release Pathways.

The journal of physical chemistry. A·2026

Same author

Accelerating Molecular Dynamics Simulations with Foundation Neural Network Models Using Multiple Time Steps and Distillation.

The journal of physical chemistry letters·2026

Same author

Quantum speedup for nonreversible Markov chains.

Nature communications·2025

Same journal

Knowledge Distillation of a Protein Language Model Yields a Foundational Implicit Solvent Model.

Journal of chemical theory and computation·2026

Same journal

Generalizable Protein Folding Pathway Exploration with DA2-GRASP: Extending Beyond Miniproteins.

Journal of chemical theory and computation·2026

Same journal

Improving PCM in Protic Media: Markov State Models for TD-DFT Calculations.

Journal of chemical theory and computation·2026

Same journal

Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture.

Journal of chemical theory and computation·2026

Same journal

Extending the MARTINI 3 Coarse-Grained Force Field to Polypeptoids.

Journal of chemical theory and computation·2026

Same journal

Statistical Mechanics of Density- and Temperature-Dependent Potentials: Application to Condensed Phases within GenDPDE.

Journal of chemical theory and computation·2026

See all related articles

Search research articles

Related Experiment Video

Updated: Mar 29, 2026

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

Electron Pair Localization Function (EPLF) for Density Functional Theory and ab Initio Wave Function-Based Methods: A

Anthony Scemama¹, Michel Caffarel¹, Robin Chaudret²

¹Laboratoire de Chimie et Physique Quantiques, CNRS-IRSAMC, Université de Toulouse, France.

Journal of Chemical Theory and Computation

|November 25, 2015

Summary

This summary is machine-generated.

We introduce a modified Electron Pair Localization Function (EPLF) for use in Density Functional Theories and ab initio methods. This analytically computable tool aids in interpreting chemical structures and bonding in complex molecules.

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

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Related Experiment Videos

Last Updated: Mar 29, 2026

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

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

Area of Science:

Quantum Chemistry
Computational Chemistry
Theoretical Chemistry

Background:

The Electron Pair Localization Function (EPLF) was initially developed for quantum Monte Carlo methods.
A need exists for localization functions applicable to standard Density Functional Theories (DFT) and ab initio wave-function-based methods for broader chemical interpretation.

Purpose of the Study:

To modify the EPLF for analytical computability within DFT and ab initio frameworks.
To establish the EPLF as a tool for chemical interpretation across diverse electronic structures.
To provide an open-source implementation for accessibility to the chemistry community.

Main Methods:

Modification of the existing EPLF definition.
Analytical computation using standard wave functions and Kohn-Sham representations.
Application and comparison with the Electron Localization Function (ELF) across various chemical systems and theoretical levels.

Main Results:

The modified EPLF retains physical and chemical insights while enabling analytical computation.
Demonstrated EPLF's utility in interpreting atomic and molecular systems, including closed-shell, open-shell (radical and singlet), and multiconfigurational systems.
Successful application to σ and π bonds.

Conclusions:

The modified EPLF is a versatile and powerful tool for chemical interpretation.
The analytical computability and broad applicability enhance its utility in computational chemistry.
The open-source software facilitates wider adoption for analyzing complex electronic structures.