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

Hybridization of Atomic Orbitals I

Hybridization of Atomic Orbitals I

The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...

Hybridization of Atomic Orbitals II

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization

Electronic Structure of Atoms

Electronic Structure of Atoms

An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

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...

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.

You might also read

Related Articles

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

Sort by

Same author

Structure-Dependent Antioxidant Activity of Ibogalogs: Impact of Methoxy Group Position on the Protective Activity in Model and Synaptosomal Lipid Membranes.

ACS chemical neuroscience·2026

Same author

Blue Shift in Electrochromic Dye Emission Indicates Distinct Electrostatic Environment at Air-Water Interfaces.

Journal of the American Chemical Society·2026

Same author

Weak Noncovalent Interactions in Nonequilibrium Structures: How Good Are the Dispersion Corrections?

The journal of physical chemistry letters·2026

Same author

Solvent Effects on C-H Abstraction by Hydroperoxyl Radicals: Implication for Antioxidant Strategies.

The Journal of organic chemistry·2025

Same author

Constructing Accurate Potential Energy Surfaces with Limited High-Level Data Using Atom-Centered Potentials and Density Functional Theory.

Journal of chemical theory and computation·2025

Same author

Hydrogen Atom Transfer-Based C(sp<sup>3</sup>)-H Bond Oxygenation of Lactams and Cycloalkenes: The Influence of Ring Size on Reactivity and Site Selectivity.

The Journal of organic chemistry·2025

Search research articles

Related Experiment Video

Updated: Feb 28, 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

Transferable Atom-Centered Potentials for the Correction of Basis Set Incompleteness Errors in Density-Functional

A Otero-de-la-Roza¹, Gino A DiLabio¹

¹Department of Chemistry and ‡Faculty of Management, University of British Columbia, Okanagan , 3247 University Way, Kelowna, British Columbia, Canada V1V 1V7.

Journal of Chemical Theory and Computation

|June 22, 2017

Summary

We developed basis set incompleteness potentials (BSIPs) to correct errors in density-functional theory (DFT) calculations. These potentials improve the accuracy of modeling noncovalent interactions and chemical reactions in large biological and supramolecular systems.

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

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

Related Experiment Videos

Last Updated: Feb 28, 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

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

Area of Science:

Computational Chemistry
Quantum Chemistry
Biomolecular Modeling

Background:

Density-functional theory (DFT) is crucial for modeling biological and supramolecular systems.
Inaccurate calculations of noncovalent interactions arise from basis set incompleteness error (BSIE).
BSIE leads to errors in intermolecular energies, bond dissociation energies, and molecular structures.

Purpose of the Study:

To develop a method for correcting BSIE in DFT calculations.
To introduce basis set incompleteness potentials (BSIPs) as an effective correction.
To enable accurate modeling of large chemical systems, including those relevant to biology.

Main Methods:

Developed atom-based one-electron potentials (ACPs) termed BSIPs.
BSIPs are designed to correct BSIE in DFT calculations.
Systematically generated BSIPs for common elements (H, C, N, O, F, P, S, Cl) for various basis sets.

Main Results:

BSIPs effectively correct BSIE for noncovalent binding energies and geometries.
BSIPs also correct BSIE for bond dissociation energies, enabling reaction studies.
The BLYP-D3/MINIs-BSIP approach offers a computationally inexpensive and accurate alternative for structural studies.

Conclusions:

BSIPs provide a significant improvement in DFT accuracy for large systems.
This method enhances the reliability of computational studies in supramolecular chemistry and drug discovery.
BSIPs are versatile and can be integrated into existing electronic structure programs with minimal computational overhead.