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

Overview of Molecular Orbital Theory
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams
Electron Orbital Model01:18

Electron Orbital Model

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

The Energies of Atomic Orbitals

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.
Conservation of Angular Momentum01:09

Conservation of Angular Momentum

A system's total angular momentum remains constant if the net external torque acting on the system is zero. Considering a system that consists of n tiny particles, the angular momentum of any tiny particle may change, but the system's total angular momentum would remain constant. The principle of conservation of angular momentum only considers the net external torque acting on the system. While there are internal forces exerted by different particles within the system that also produce internal...

You might also read

Related Articles

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

Sort by
Same author

Long-Range Transverse-Momentum Correlations and Radial Flow in Pb-Pb Collisions at the LHC.

Physical review letters·2026
Same author

NOCI-F Electronic Couplings in Assemblies of Indolonaphthyridine Molecules: From Dimers to the Full Stack.

Journal of chemical theory and computation·2026
Same author

Search for Quasiparticle Scattering in the Quark-Gluon Plasma with Jet Splittings in pp and Pb-Pb Collisions at sqrt[s_{NN}]=5.02  TeV.

Physical review letters·2025
Same author

First Measurement of A=4 Hypernuclei and Antihypernuclei at the LHC.

Physical review letters·2025
Same author

Probing Strangeness Hadronization with Event-by-Event Production of Multistrange Hadrons.

Physical review letters·2025
Same author

Designing mimosine-containing peptides as efficient metal chelators: Insights from molecular dynamics and quantum calculations.

Journal of inorganic biochemistry·2024

Related Experiment Video

Updated: Jun 21, 2026

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
09:00

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser

Published on: June 28, 2018

Spin conserving natural orbital functional theory.

M Piris1, J M Matxain, X Lopez

  • 1Kimika Fakultatea, Euskal Herriko Unibertsitatea, and Donostia International Physics Center, P.K. 1072, 20080 Donostia, Euskadi, Spain. mario.piris@ehu.es

The Journal of Chemical Physics
|July 17, 2009
PubMed
Summary
This summary is machine-generated.

Natural orbital functional theory is extended for spin uncompensated systems, accurately calculating energy differences for atoms and molecules. This approach ensures total spin conservation, providing highly accurate results compared to established methods and experiments.

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

Cooling an Optically Trapped Ultracold Fermi Gas by Periodical Driving
11:21

Cooling an Optically Trapped Ultracold Fermi Gas by Periodical Driving

Published on: March 30, 2017

Related Experiment Videos

Last Updated: Jun 21, 2026

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
09:00

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser

Published on: June 28, 2018

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

Cooling an Optically Trapped Ultracold Fermi Gas by Periodical Driving
11:21

Cooling an Optically Trapped Ultracold Fermi Gas by Periodical Driving

Published on: March 30, 2017

Area of Science:

  • Quantum chemistry
  • Computational physics
  • Theoretical chemistry

Background:

  • Spin uncompensated systems possess unpaired electrons, posing challenges for standard quantum chemical methods.
  • Accurate calculation of electronic structure and energy differences is crucial for understanding chemical reactivity and properties.

Purpose of the Study:

  • To extend natural orbital functional theory to handle spin uncompensated systems.
  • To develop a method that ensures the conservation of total spin.
  • To accurately calculate energy differences between ground and excited states.

Main Methods:

  • Utilizing cumulant expansion to reconstruct the two-particle reduced density matrix.
  • Deriving a new condition for the two-particle cumulant matrix to conserve total spin.
  • Extending the Piris natural orbital functional 1 (PNOF1) for spin uncompensated systems.

Main Results:

  • A novel theoretical framework for spin uncompensated systems based on natural orbital functional theory.
  • Accurate energy difference calculations for first-row atoms (Li-F) and the O(2) molecule.
  • Results show high accuracy when compared to the CCSD(T) method and experimental data.

Conclusions:

  • The extended natural orbital functional theory provides a robust method for studying spin uncompensated systems.
  • The developed approach accurately predicts electronic excitation energies.
  • This work offers a valuable tool for theoretical and computational chemistry research.