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

¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.1K
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...
1.1K
Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

13.3K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
13.3K
Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

17.3K
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.
17.3K
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

10.8K
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...
10.8K
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

19.9K
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...
19.9K
Atomic Radii and Effective Nuclear Charge03:08

Atomic Radii and Effective Nuclear Charge

52.2K
The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
52.2K

You might also read

Related Articles

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

Sort by
Same author

Electron-Transfer and Exchange-Interaction Model of the Ligand Hyperfine Structure of Alkylated Iron-Sulfur Clusters.

The journal of physical chemistry. A·2026
Same author

Hangman dipyrrin complexes.

Chemical science·2025
Same author

New ReaxFF Reactive Force Field Optimized for Vibrational and Thermal Properties of Molybdenum Disulfide.

The journal of physical chemistry letters·2025
Same author

Giant Modulation of Interlayer Coupling in Twisted Bilayer ReS<sub>2</sub>.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)·2025
Same author

Dinitrogen activation at chromium by photochemically induced Cr<sup>II</sup>-C bond homolysis.

Chemical communications (Cambridge, England)·2024
Same author

ENDOR Spectroscopy Reveals the "Free" 5'-Deoxyadenosyl Radical in a Radical SAM Enzyme Active Site Actually is Chaperoned by Close Interaction with the Methionine-Bound [4Fe-4S]<sup>2+</sup> Cluster.

Journal of the American Chemical Society·2024

Related Experiment Video

Updated: Aug 21, 2025

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

8.3K

Cluster Amplitudes and Their Interplay with Self-Consistency in Density Functional Methods.

Greta Jacobson1,2, Juan M Marmolejo-Tejada1, Martín A Mosquera1

  • 1Department of Chemistry and Biochemistry, Montana State University, Bozeman, Montana, 59717, USA.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|November 17, 2022
PubMed
Summary

Density functional theory (DFT) calculations can struggle with molecular dissociation due to self-interaction errors. This study introduces approximations using coupled-cluster theory to improve electronic structure calculations for challenging quantum systems.

Keywords:
bond dissociationcharge densityelectronic structureexponential operatorself-consistency

More Related Videos

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

8.5K
Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

9.1K

Related Experiment Videos

Last Updated: Aug 21, 2025

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

8.3K
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

8.5K
Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

9.1K

Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Density functional theory (DFT) is a key method for electronic structure calculations.
  • Standard DFT methods face challenges like charge delocalization in open-shell fragment dissociation due to self-interaction errors.

Purpose of the Study:

  • To investigate the application of the singles cluster operator from coupled-cluster theory within DFT.
  • To address the charge delocalization problem in molecular dissociation calculations.

Main Methods:

  • Utilizing the cluster operator of coupled-cluster theory within DFT.
  • Developing and exploring two approximations: a linearized scheme for cluster amplitudes and a non-self-consistent field approach.

Main Results:

  • The proposed approximations improve system energy and electronic density.
  • The methods demonstrate stability for molecular ground state calculations.
  • The framework offers a flexible approach for complex quantum systems.

Conclusions:

  • The application of coupled-cluster singles operator within DFT provides a viable alternative to standard methods.
  • These approximations effectively mitigate self-interaction errors in dissociation processes.
  • The developed theoretical framework enhances the description of challenging quantum systems.