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

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...
Atomic Orbitals02:44

Atomic Orbitals

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.
The Pauli Exclusion Principle03:06

The Pauli Exclusion Principle

The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
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...
Molecular Orbital Theory I02:35

Molecular Orbital Theory I

Overview of Molecular Orbital Theory
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...

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: May 23, 2026

Quantum State Engineering of Light with Continuous-wave Optical Parametric Oscillators
09:23

Quantum State Engineering of Light with Continuous-wave Optical Parametric Oscillators

Published on: May 30, 2014

A natural orbital functional for multiconfigurational states.

M Piris1, X Lopez, F Ruipérez

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

The Journal of Chemical Physics
|May 3, 2011
PubMed
Summary

A new quantum chemistry method, Piris Natural Orbital Functional 5 (PNOF5), accurately describes molecular dissociation and rotation barriers. It correctly handles near-degenerate states, crucial for understanding chemical reactions and molecular properties.

More Related Videos

Generation and Coherent Control of Pulsed Quantum Frequency Combs
06:42

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

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

Related Experiment Videos

Last Updated: May 23, 2026

Quantum State Engineering of Light with Continuous-wave Optical Parametric Oscillators
09:23

Quantum State Engineering of Light with Continuous-wave Optical Parametric Oscillators

Published on: May 30, 2014

Generation and Coherent Control of Pulsed Quantum Frequency Combs
06:42

Generation and Coherent Control of Pulsed Quantum Frequency Combs

Published on: June 8, 2018

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

Area of Science:

  • Quantum Chemistry
  • Computational Chemistry
  • Theoretical Chemistry

Background:

  • The accurate description of the two-particle reduced density matrix (2-RDM) is essential for understanding molecular electronic structure.
  • Existing methods often struggle with systems exhibiting near-degeneracy of one-particle states.

Purpose of the Study:

  • To derive and apply an explicit formulation of the Piris cumulant λΔ,Π matrix.
  • To develop a new natural orbital functional, PNOF5, that satisfies necessary N-representability conditions for the 2-RDM.
  • To assess the accuracy of PNOF5 for systems with near-degeneracy effects.

Main Methods:

  • Formulation of the Piris cumulant λΔ,Π matrix.
  • Derivation of the Piris Natural Orbital Functional 5 (PNOF5).
  • Application of PNOF5 to homolytic dissociation of diatomic molecules and ethylene rotation barrier.

Main Results:

  • PNOF5 accurately reconstructs the 2-RDM and correctly describes molecular dissociation limits.
  • PNOF5 predicts an ethylene torsion barrier of 65.6 kcal/mol, matching CASPT2 results.
  • Calculated molecular properties (distances, dipole moments, binding energies) show high accuracy compared to other methods and experimental data.

Conclusions:

  • PNOF5 is a robust functional for describing systems with near-degeneracy.
  • The method provides accurate results for dissociation energies, reaction barriers, and molecular geometries.
  • PNOF5 offers a promising alternative for electronic structure calculations in challenging chemical systems.