Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Molecular Orbital Theory I02:35

Molecular Orbital Theory I

39.9K
Overview of Molecular Orbital Theory
39.9K
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

24.9K
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...
24.9K
The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

28.1K
In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
28.1K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

23.4K
Molecular Orbital Energy Diagrams
23.4K
Electron Orbital Model01:18

Electron Orbital Model

70.3K
Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
70.3K
Atomic Orbitals02:44

Atomic Orbitals

40.3K
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.
40.3K

You might also read

Related Articles

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

Sort by
Same author

Energetics of Noncovalent Interactions of Protein-Ligand Complexes for Drug Discovery.

Journal of chemical information and modeling·2026
Same author

Toward Hydrogen Isotope Separations through Strong Hydrogen Adsorption at Open Copper(I) Sites in an Ultramicroporous Metal-Organic Framework.

Journal of the American Chemical Society·2026
Same author

Consistent inclusion of triple substitutions within a coupled cluster based static quantum embedding theory.

The Journal of chemical physics·2026
Same author

An Improved Size-Consistent Second-Order Brillouin-Wigner Perturbation Theory: Which Desirable Properties Are Compatible with Unconditional Size-Consistency and Optimized Chemical Accuracy?

Journal of chemical theory and computation·2026
Same author

Origins of the selectivity of late transition metals of Group 9 and Group 10 for oxidative addition of C-H <i>vs.</i> C-Cl bonds.

Chemical science·2026
Same author

An Algorithm for Atom-Centered Lossy Compression of the Atomic Orbital Basis in Density Functional Theory Calculations.

Journal of chemical theory and computation·2026

Related Experiment Video

Updated: Nov 6, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.7K

Orbital Optimized Density Functional Theory for Electronic Excited States.

Diptarka Hait1,2, Martin Head-Gordon1,2

  • 1Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California, Berkeley, California 94720, United States.

The Journal of Physical Chemistry Letters
|May 7, 2021
PubMed
Summary

Orbital Optimized Density Functional Theory (OO-DFT) offers a powerful alternative to time-dependent DFT (TDDFT) for accurately modeling complex electronic excited states in large chemical systems. Modern advancements make OO-DFT efficient for predicting photophysical properties.

More Related Videos

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.4K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

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

5.8K

Related Experiment Videos

Last Updated: Nov 6, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
08:04

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids

Published on: May 27, 2020

8.7K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.4K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

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

5.8K

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Spectroscopy

Background:

  • Accurate modeling of electronic excited states is crucial for understanding photophysical and photochemical properties of large molecular systems.
  • Linear response time-dependent Density Functional Theory (TDDFT) often fails to accurately describe challenging excited states like charge-transfer and doubly excited states.

Purpose of the Study:

  • To present state-specific orbital optimized (OO) DFT as a viable alternative to TDDFT for electronic excited state calculations.
  • To discuss the historical limitations and recent developments enabling efficient and reliable OO-DFT computations.
  • To showcase the practical efficacy of OO-DFT through successful applications in challenging excitation scenarios.

Main Methods:

  • Exploration of state-specific orbital optimized (OO) DFT methodologies.
  • Comparison of OO-DFT with the linear response time-dependent DFT (TDDFT) approach.
  • Review of modern computational developments enhancing OO-DFT efficiency and reliability.

Main Results:

  • OO-DFT methods demonstrate superior accuracy for various excited states where TDDFT struggles, including charge-transfer and doubly excited states.
  • Recent methodological advancements have overcome previous computational barriers, making OO-DFT practical for large systems.
  • Successful applications highlight the capability of OO-DFT in accurately predicting spectroscopic properties and reaction pathways.

Conclusions:

  • OO-DFT is emerging as a robust and increasingly utilized approach for computing electronic excited states in complex chemical systems.
  • Despite current limitations and challenges, ongoing research promises further improvements and wider applicability of OO-DFT methods.