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

Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization
Hybridization of Atomic Orbitals I03:24

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...
Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
Valence Bond Theory and Hybridized Orbitals02:38

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...
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are slanted or...
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene π orbitals.

You might also read

Related Articles

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

Sort by
Same author

Non-adiabatic origin of roaming OH dynamics in the formic acid dimer dication.

Physical chemistry chemical physics : PCCP·2026
Same author

Bias and Its Control in Stochastic Approaches to Electronic-Structure Theory.

Journal of chemical theory and computation·2026
Same author

Ultrafast and Ultraslow Proton-Transfer Dynamics Induced by Formic Acid Dimer Ionization.

The journal of physical chemistry. A·2025
Same author

Stochastically Bundled Dissipators for the Quantum Master Equation.

Journal of chemical theory and computation·2025
Same author

Modulation of delayed fluorescence pathways via rational molecular engineering.

Nature communications·2025
Same author

Photochemical pathways in astronomical ices: A computational study of singlet oxygen reactions with hydrocarbons.

The Journal of chemical physics·2025
Same journal

Coadsorption of Atmospheric Surface-Active Organics at the Aqueous Interface: A Molecular Dynamics Study.

Annual review of physical chemistry·2026
Same journal

Control of Chemical Reactions in Radiofrequency Ion Traps.

Annual review of physical chemistry·2026
Same journal

Theories of Chiral-Induced Spin Selectivity: A Pedagogical Overview.

Annual review of physical chemistry·2026
Same journal

Quantum Computing Beyond Ground-State Electronic Structure: A Review of Progress Toward Quantum Chemistry Out of the Ground State.

Annual review of physical chemistry·2026
Same journal

First-Principles Simulations of Chemical Transformations in Nanoporous Materials and Industrial Catalysts.

Annual review of physical chemistry·2026
Same journal

Structure and Dynamics of Microhydrated Complexes Revealed with Rotational Spectroscopy.

Annual review of physical chemistry·2026
See all related articles

Related Experiment Video

Updated: Jun 17, 2026

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

Tuned range-separated hybrids in density functional theory.

Roi Baer1, Ester Livshits, Ulrike Salzner

  • 1Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel. roi.baer@huji.ac.il

Annual Review of Physical Chemistry
|January 9, 2010
PubMed
Summary
This summary is machine-generated.

Density Functional Theory (DFT) using generalized Kohn-Sham (GKS) with range-separated hybrids overcomes long-range self-repulsion. This advances DFT applications in charge transfer, radical cation dimers, and Rydberg excitations through system-specific tuning.

More Related Videos

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

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

Published on: October 12, 2019

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

Related Experiment Videos

Last Updated: Jun 17, 2026

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

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

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

Published on: October 12, 2019

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

Area of Science:

  • Computational Chemistry
  • Quantum Mechanics

Background:

  • Density Functional Theory (DFT) is a powerful quantum mechanical method.
  • Approximate DFT implementations suffer from long-range self-repulsion errors.
  • This limits DFT's accuracy for certain electronic phenomena.

Purpose of the Study:

  • To review theoretical aspects of DFT within Kohn-Sham (KS) and generalized KS (GKS) frameworks.
  • To highlight range-separated hybrids in GKS as a solution for self-repulsion.
  • To explore new DFT applications enabled by this approach.

Main Methods:

  • Theoretical review of DFT, KS, and GKS frameworks.
  • Focus on range-separated hybrid functionals within GKS.
  • Introduction of system-specific range-parameter tuning.

Main Results:

  • Range-separated hybrids in GKS effectively mitigate long-range self-repulsion.
  • DFT becomes applicable to charge transfer, radical cation dimers, and Rydberg excitations.
  • System-specific tuning enhances predictive power for challenging systems.

Conclusions:

  • Generalized Kohn-Sham DFT with range-separated hybrids offers a practical solution to DFT's self-repulsion problem.
  • This methodology expands the scope of DFT to complex electronic systems.
  • Predictive accuracy is improved via system-specific parameter optimization.