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

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

Valence Bond Theory

Valence Bond Theory

Overview of Valence Bond Theory

Valence Bond Theory and Hybridized Orbitals

Valence Bond Theory and Hybridized Orbitals

According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
A σ bond (single bond in a Lewis structure) is a covalent bond in which the electron density is...

Predicting Molecular Geometry

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries

Molecular Orbital Theory I

Molecular Orbital Theory I

Overview of Molecular Orbital Theory

You might also read

Related Articles

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

Sort by

Same author

Multi-stimuli responsive nanomaterials assembled from spiropyran-containing peptoids.

Nanoscale·2025

Same author

First-Principles Molecular Dynamics Simulations of Infrared and Raman Vibrational Spectra of H<sub>5</sub>O<sub>2</sub><sup>+</sup>, D<sub>5</sub>O<sub>2</sub><sup>+</sup>, DH<sub>4</sub>O<sub>2</sub><sup>+</sup>, and D<sub>4</sub>HO<sub>2</sub><sup>+</sup> from 50 to 300 K.

The journal of physical chemistry. A·2025

Same author

Shell Thickness and Heterogeneity Dependence of Triplet Energy Transfer between Core-Shell Quantum Dots and Adsorbed Molecules.

Journal of the American Chemical Society·2025

Same author

First-Principles Path Integral Monte Carlo Studies of the Pseudo Jahn-Teller Effect in the Aromatic Cyclo[10]carbon.

The journal of physical chemistry. A·2025

Same author

Oligoyne bridges enable strong through-bond coupling and efficient triplet transfer from CdSe QD trap excitons for photon upconversion.

The Journal of chemical physics·2024

Same author

Doping of Colloidal Nanocrystals for Optimizing Interfacial Charge Transfer: A Double-Edged Sword.

Journal of the American Chemical Society·2024

Search research articles

Related Experiment Video

Updated: Jun 14, 2025

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

A Low-Order Permutationally Invariant Polynomial Approach to Learning Potential Energy Surfaces Using the Bond-Order

Jose Gutierrez-Cardenas¹, Benjamin D Gibbas¹, Kyle Whitaker¹

¹Department of Chemistry & Biochemistry, Kennesaw State University, 370 Paulding Ave NW ,Box#1203,Kennesaw 30144, Georgia.

The Journal of Physical Chemistry. A

|August 29, 2024

Summary

This study introduces an improved method for learning potential energy surfaces (PESs) using permutationally invariant polynomials (PIPs) and an sp basis. The new approach significantly reduces errors in predicting molecular energies, enhancing accuracy for complex chemical systems.

More Related Videos

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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

Related Experiment Videos

Last Updated: Jun 14, 2025

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

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

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

Area of Science:

Computational Chemistry
Quantum Chemistry
Materials Science

Background:

Accurate potential energy surfaces (PESs) are crucial for understanding molecular behavior and chemical reactions.
Traditional methods for constructing PESs can be computationally expensive and limited in accuracy.
Permutationally invariant polynomials (PIPs) offer a robust framework for representing PESs.

Purpose of the Study:

To develop a novel representation for learning PESs using PIPs and an expanded basis set.
To improve the accuracy and efficiency of PES calculations for chemical systems.
To enable accurate modeling of larger and more complex molecular structures.

Main Methods:

Utilized a one-electron core Hamiltonian weighted by bond-order charge density matrix (CDM) elements.
Incorporated an sp Gaussian basis set for the CDM, expanding on previous s-function-only models.
Trained and validated the model on linear and cyclic carbon clusters (n=3-10) using B3LYP/aug-cc-pVTZ data.

Main Results:

Achieved a 5-fold reduction in root mean squared error (RMSE) compared to the s-function formulation.
Reduced RMSE by a factor of 20 relative to conventional PIP approaches.
Demonstrated that an sp basis with CDM and PIP of order M yields accuracy comparable to a conventional method with PIP of order M+2.

Conclusions:

The proposed method significantly enhances the accuracy of learning potential energy surfaces.
The use of an sp basis and CDM provides a more accurate description of chemical bonding.
This approach holds promise for tackling large-scale computational chemistry problems, including the PES of C20 fullerene.