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

46.8K
Overview of Molecular Orbital Theory
46.8K
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

26.8K
Molecular Orbital Energy Diagrams
26.8K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

47.8K
sp3d and sp3d 2 Hybridization
47.8K
Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

65.4K
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...
65.4K
Atomic Orbitals02:44

Atomic Orbitals

42.9K
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.
42.9K
Valence Bond Theory and Hybridized Orbitals02:38

Valence Bond Theory and Hybridized Orbitals

27.6K
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...
27.6K

You might also read

Related Articles

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

Sort by
Same author

Discovery of Spin-Crossover Materials with Equivariant Graph Neural Networks and Relevance-Based Classification.

Journal of chemical theory and computation·2025
Same author

Magnetic and Thermodynamic Computations for Supramolecular Assemblies between a Cr(III) and Fe(III) Single-Ion Magnet and an Fe(II) Spin-Crossover Complex.

The journal of physical chemistry. A·2024
Same author

Reworking the Tao-Mo Exchange-Correlation Functional. III. Improved Deorbitalization Strategy and Faithful Deorbitalization.

The journal of physical chemistry. A·2024
Same author

Investigations of the exchange energy of neutral atoms in the large-Z limit.

The Journal of chemical physics·2024
Same author

Reworking the Tao-Mo exchange-correlation functional. II. De-orbitalization.

The Journal of chemical physics·2023
Same author

Reworking the Tao-Mo exchange-correlation functional. I. Reconsideration and simplification.

The Journal of chemical physics·2023
Same journal

Stability of Some Ternary 13-Atom Icosahedral Clusters Assessed with Geometric, Electronic, and Thermodynamic Criteria.

The journal of physical chemistry. A·2026
Same journal

A Three-Phase Distribution Method for Quantifying the Intermolecular Interactions.

The journal of physical chemistry. A·2026
Same journal

Cooperative Effects in the Inverse Coordination Complexes of Aromatic Azines and Tin(IV) Halides.

The journal of physical chemistry. A·2026
Same journal

The Infrared Spectra of Neutral Dimethyl-Sulfide, -Disulfide and -Sulfoxide Biomarkers in Molecular Beams.

The journal of physical chemistry. A·2026
Same journal

Photoinduced Charge-Transfer Suppresses Triplet Formation Efficiency in Thiocoumarins: Evidence from Ultrafast Spectroscopy and Theoretical Calculations.

The journal of physical chemistry. A·2026
Same journal

Porphyrin Aggregation Revisited: From the Four-Orbital Gouterman Model to an Eight-Orbital Framework in Porphin H-Dimers.

The journal of physical chemistry. A·2026
See all related articles

Related Experiment Video

Updated: Jan 14, 2026

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

8.7K

Removing Orbital-Dependence to Improve Exchange-Correlation Functional Accuracy.

H Francisco1, Antonio C Cancio2, S B Trickey3

  • 1Quantum Theory Project, Dept. of Physics, University of Florida, Gainesville, Florida 32611, United States.

The Journal of Physical Chemistry. A
|October 27, 2025
PubMed
Summary
This summary is machine-generated.

Deorbitalization of the meta-generalized gradient approximation (MVS) functional unexpectedly improves accuracy for solids, contrary to previous assumptions. This improvement is enhanced when calculations are self-consistent and when second-order gradient expansion compliance is imposed.

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

8.9K
Practical Aspects of Sample Preparation and Setup of 1H R1ρ Relaxation Dispersion Experiments of RNA
08:17

Practical Aspects of Sample Preparation and Setup of 1H R1ρ Relaxation Dispersion Experiments of RNA

Published on: July 9, 2021

5.2K

Related Experiment Videos

Last Updated: Jan 14, 2026

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

8.7K
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

8.9K
Practical Aspects of Sample Preparation and Setup of 1H R1ρ Relaxation Dispersion Experiments of RNA
08:17

Practical Aspects of Sample Preparation and Setup of 1H R1ρ Relaxation Dispersion Experiments of RNA

Published on: July 9, 2021

5.2K

Area of Science:

  • Quantum Chemistry
  • Computational Materials Science
  • Density Functional Theory

Background:

  • Deorbitalization aims to replace orbital dependence in functionals with explicit density dependence.
  • The meta-generalized gradient approximation made very simple (MVS) functional is a meta-GGA functional.
  • Previous studies suggested deorbitalization of MVS improves molecular calculations but not solid-state calculations.

Purpose of the Study:

  • To re-evaluate the performance of MVS deorbitalization in solid-state systems.
  • To investigate the conditions under which deorbitalization improves MVS functional accuracy.
  • To explore the impact of self-consistent calculations and gradient expansion compliance on deorbitalized MVS performance.

Main Methods:

  • Self-consistent calculations were performed for solid-state systems.
  • Comparison of deorbitalized MVS functional performance with the parent MVS functional.
  • Analysis of deorbitalized MVS behavior with and without second-order gradient expansion compliance.

Main Results:

  • Deorbitalization of MVS was found to improve accuracy for solid-state systems when calculations are performed self-consistently.
  • The improvement was more pronounced for systems lacking d-states or transition metals.
  • Imposing second-order gradient expansion compliance refined the improvement, suggesting unique behavior of deorbitalized MVS.

Conclusions:

  • Contrary to prior assumptions, deorbitalization can enhance the accuracy of the MVS functional for solids.
  • Self-consistent calculations are crucial for observing this improvement.
  • The behavior of deorbitalized MVS differs from other deorbitalized meta-GGA functionals, particularly when gradient expansion compliance is enforced.